(3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one

C27H33ClF4N8O2 — CID 118116108

IUPAC(3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one
SMILESCN1CCN(C(=O)[C@@H]2CCN(c3ncnc(N)c3F)C[C@H]2N2CCC[C@@H](Nc3cc(Cl)cc(C(F)(F)F)c3)C2=O)CC1
InChIInChI=1S/C27H33ClF4N8O2/c1-37-7-9-38(10-8-37)25(41)19-4-6-39(24-22(29)23(33)34-15-35-24)14-21(19)40-5-2-3-20(26(40)42)36-18-12-16(27(30,31)32)11-17(28)13-18/h11-13,15,19-21,36H,2-10,14H2,1H3,(H2,33,34,35)/t19-,20-,21-/m1/s1
InChIKeyNNHLHUQUOSCOEN-NJDAHSKKSA-N
MW613.06 g/mol
LogP2.94
Rot. Bonds5

About (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one

(3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one (PubChem CID 118116108) has the molecular formula C27H33ClF4N8O2 and a molecular weight of 613.06 g/mol. Its IUPAC name is (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one.

Molecular Properties

Compound Name(3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one
PubChem CID118116108
Molecular FormulaC27H33ClF4N8O2
Molecular Weight613.06 g/mol
Exact Mass612.24
IUPAC Name(3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one
SMILESCN1CCN(C(=O)[C@@H]2CCN(c3ncnc(N)c3F)C[C@H]2N2CCC[C@@H](Nc3cc(Cl)cc(C(F)(F)F)c3)C2=O)CC1
InChIInChI=1S/C27H33ClF4N8O2/c1-37-7-9-38(10-8-37)25(41)19-4-6-39(24-22(29)23(33)34-15-35-24)14-21(19)40-5-2-3-20(26(40)42)36-18-12-16(27(30,31)32)11-17(28)13-18/h11-13,15,19-21,36H,2-10,14H2,1H3,(H2,33,34,35)/t19-,20-,21-/m1/s1
InChIKeyNNHLHUQUOSCOEN-NJDAHSKKSA-N
XLogP2.94
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.06
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one?
The IUPAC name of (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one (CID 118116108) is (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one.
What is the SMILES notation for (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one?
The canonical SMILES for (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one is CN1CCN(C(=O)[C@@H]2CCN(c3ncnc(N)c3F)C[C@H]2N2CCC[C@@H](Nc3cc(Cl)cc(C(F)(F)F)c3)C2=O)CC1.
What is the InChIKey of (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one?
The InChIKey is NNHLHUQUOSCOEN-NJDAHSKKSA-N. The full InChI is InChI=1S/C27H33ClF4N8O2/c1-37-7-9-38(10-8-37)25(41)19-4-6-39(24-22(29)23(33)34-15-35-24)14-21(19)40-5-2-3-20(26(40)42)36-18-12-16(27(30,31)32)11-17(28)13-18/h11-13,15,19-21,36H,2-10,14H2,1H3,(H2,33,34,35)/t19-,20-,21-/m1/s1.
What are the key properties of (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one?
(3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one has a molecular weight of 613.06 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one is sourced from PubChem (CID 118116108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).