(2S)-1-[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-(4-cyanophenoxy)phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide

C116H104ClF8N21O18 — CID 159182743

IUPAC(2S)-1-[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-(4-cyanophenoxy)phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide
SMILESCC(=O)c1cc(N2CCC[C@H]2C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1.CC(=O)c1cc(N2CCN(C)CC2C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1.CC(=O)c1cc(N2CCN(C)CC2C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.CC(=O)c1cc(O[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(C#N)cc3)cc2)n1.CC(=O)c1cc(O[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C25H24F3N5O3.C24H24FN5O3.C23H20ClFN4O3.C22H18F3N3O5.C22H18N4O4/c1-15(34)20-13-22(33-12-11-32(2)14-21(33)23(29)35)31-24(30-20)16-3-7-18(8-4-16)36-19-9-5-17(6-10-19)25(26,27)28;1-15(31)20-13-22(30-12-11-29(2)14-21(30)23(26)32)28-24(27-20)16-3-7-18(8-4-16)33-19-9-5-17(25)6-10-19;1-13(30)18-12-21(29-10-2-3-19(29)22(26)31)28-23(27-18)14-4-7-16(8-5-14)32-20-9-6-15(24)11-17(20)25;1-12(29)18-11-19(31-13(2)20(26)30)28-21(27-18)14-3-5-15(6-4-14)32-16-7-9-17(10-8-16)33-22(23,24)25;1-13(27)19-11-20(29-14(2)21(24)28)26-22(25-19)16-5-9-18(10-6-16)30-17-7-3-15(12-23)4-8-17/h3-10,13,21H,11-12,14H2,1-2H3,(H2,29,35);3-10,13,21H,11-12,14H2,1-2H3,(H2,26,32);4-9,11-12,19H,2-3,10H2,1H3,(H2,26,31);3-11,13H,1-2H3,(H2,26,30);3-11,14H,1-2H3,(H2,24,28)/t;;19-;13-;14-/m..000/s1
InChIKeyKNCKSZBFLZKOQN-HLAUXMCJSA-N
MW2267.67 g/mol
LogP18.58
Rot. Bonds33

About (2S)-1-[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-(4-cyanophenoxy)phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide

(2S)-1-[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-(4-cyanophenoxy)phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide (PubChem CID 159182743) has the molecular formula C116H104ClF8N21O18 and a molecular weight of 2267.67 g/mol. Its IUPAC name is (2S)-1-[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-(4-cyanophenoxy)phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-(4-cyanophenoxy)phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide
PubChem CID159182743
Molecular FormulaC116H104ClF8N21O18
Molecular Weight2267.67 g/mol
Exact Mass2265.74
IUPAC Name(2S)-1-[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-(4-cyanophenoxy)phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide
SMILESCC(=O)c1cc(N2CCC[C@H]2C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1.CC(=O)c1cc(N2CCN(C)CC2C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1.CC(=O)c1cc(N2CCN(C)CC2C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.CC(=O)c1cc(O[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(C#N)cc3)cc2)n1.CC(=O)c1cc(O[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C25H24F3N5O3.C24H24FN5O3.C23H20ClFN4O3.C22H18F3N3O5.C22H18N4O4/c1-15(34)20-13-22(33-12-11-32(2)14-21(33)23(29)35)31-24(30-20)16-3-7-18(8-4-16)36-19-9-5-17(6-10-19)25(26,27)28;1-15(31)20-13-22(30-12-11-29(2)14-21(30)23(26)32)28-24(27-20)16-3-7-18(8-4-16)33-19-9-5-17(25)6-10-19;1-13(30)18-12-21(29-10-2-3-19(29)22(26)31)28-23(27-18)14-4-7-16(8-5-14)32-20-9-6-15(24)11-17(20)25;1-12(29)18-11-19(31-13(2)20(26)30)28-21(27-18)14-3-5-15(6-4-14)32-16-7-9-17(10-8-16)33-22(23,24)25;1-13(27)19-11-20(29-14(2)21(24)28)26-22(25-19)16-5-9-18(10-6-16)30-17-7-3-15(12-23)4-8-17/h3-10,13,21H,11-12,14H2,1-2H3,(H2,29,35);3-10,13,21H,11-12,14H2,1-2H3,(H2,26,32);4-9,11-12,19H,2-3,10H2,1H3,(H2,26,31);3-11,13H,1-2H3,(H2,26,30);3-11,14H,1-2H3,(H2,24,28)/t;;19-;13-;14-/m..000/s1
InChIKeyKNCKSZBFLZKOQN-HLAUXMCJSA-N
XLogP18.58
TPSA543.53 Ų
H-Bond Donors5
H-Bond Acceptors34
Rotatable Bonds33
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002267.67
LogP ≤ 518.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1034

Analyze (2S)-1-[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-(4-cyanophenoxy)phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-(4-cyanophenoxy)phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide?
The IUPAC name of (2S)-1-[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-(4-cyanophenoxy)phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide (CID 159182743) is (2S)-1-[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-(4-cyanophenoxy)phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-(4-cyanophenoxy)phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-(4-cyanophenoxy)phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide is CC(=O)c1cc(N2CCC[C@H]2C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1.CC(=O)c1cc(N2CCN(C)CC2C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1.CC(=O)c1cc(N2CCN(C)CC2C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.CC(=O)c1cc(O[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(C#N)cc3)cc2)n1.CC(=O)c1cc(O[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)n1.
What is the InChIKey of (2S)-1-[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-(4-cyanophenoxy)phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide?
The InChIKey is KNCKSZBFLZKOQN-HLAUXMCJSA-N. The full InChI is InChI=1S/C25H24F3N5O3.C24H24FN5O3.C23H20ClFN4O3.C22H18F3N3O5.C22H18N4O4/c1-15(34)20-13-22(33-12-11-32(2)14-21(33)23(29)35)31-24(30-20)16-3-7-18(8-4-16)36-19-9-5-17(6-10-19)25(26,27)28;1-15(31)20-13-22(30-12-11-29(2)14-21(30)23(26)32)28-24(27-20)16-3-7-18(8-4-16)33-19-9-5-17(25)6-10-19;1-13(30)18-12-21(29-10-2-3-19(29)22(26)31)28-23(27-18)14-4-7-16(8-5-14)32-20-9-6-15(24)11-17(20)25;1-12(29)18-11-19(31-13(2)20(26)30)28-21(27-18)14-3-5-15(6-4-14)32-16-7-9-17(10-8-16)33-22(23,24)25;1-13(27)19-11-20(29-14(2)21(24)28)26-22(25-19)16-5-9-18(10-6-16)30-17-7-3-15(12-23)4-8-17/h3-10,13,21H,11-12,14H2,1-2H3,(H2,29,35);3-10,13,21H,11-12,14H2,1-2H3,(H2,26,32);4-9,11-12,19H,2-3,10H2,1H3,(H2,26,31);3-11,13H,1-2H3,(H2,26,30);3-11,14H,1-2H3,(H2,24,28)/t;;19-;13-;14-/m..000/s1.
What are the key properties of (2S)-1-[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-(4-cyanophenoxy)phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide?
(2S)-1-[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-(4-cyanophenoxy)phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide has a molecular weight of 2267.67 g/mol, XLogP of 18.58, 33 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-(4-cyanophenoxy)phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide;(2S)-2-[6-acetyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-4-yl]oxypropanamide;1-[6-acetyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]-4-methylpiperazine-2-carboxamide is sourced from PubChem (CID 159182743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).