6-[(3S)-2-oxopyrrolidin-3-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide

C22H21F3N4O4 — CID 71283236

IUPAC6-[(3S)-2-oxopyrrolidin-3-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(O[C@H]2CCNC2=O)nc(C2=CCC(Oc3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C22H21F3N4O4/c23-22(24,25)13-3-7-15(8-4-13)32-14-5-1-12(2-6-14)20-28-16(19(26)30)11-18(29-20)33-17-9-10-27-21(17)31/h1,3-4,7-8,11,14,17H,2,5-6,9-10H2,(H2,26,30)(H,27,31)/t14?,17-/m0/s1
InChIKeyLBNWDFDPQURJAA-JRZJBTRGSA-N
MW462.43 g/mol
LogP2.88
Rot. Bonds6

About 6-[(3S)-2-oxopyrrolidin-3-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide

6-[(3S)-2-oxopyrrolidin-3-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide (PubChem CID 71283236) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is 6-[(3S)-2-oxopyrrolidin-3-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(3S)-2-oxopyrrolidin-3-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide
PubChem CID71283236
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC Name6-[(3S)-2-oxopyrrolidin-3-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(O[C@H]2CCNC2=O)nc(C2=CCC(Oc3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C22H21F3N4O4/c23-22(24,25)13-3-7-15(8-4-13)32-14-5-1-12(2-6-14)20-28-16(19(26)30)11-18(29-20)33-17-9-10-27-21(17)31/h1,3-4,7-8,11,14,17H,2,5-6,9-10H2,(H2,26,30)(H,27,31)/t14?,17-/m0/s1
InChIKeyLBNWDFDPQURJAA-JRZJBTRGSA-N
XLogP2.88
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-ethoxy-3-fluorophenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57658880
CID 57658935
CID 57658935
(5R)-5-[2-fluoro-4-[5-[2-methyl-6-(2-methylpropyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-2-one
CID 124171447
N,6-dimethyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 162651544
N-cyclopropyl-6-methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 162655083
6-Methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 162658767
(4S)-5-(4-(butoxycarbonyl)piperazin-1-yl)-4-(6-(1-(diethylamino)-1-oxobutan-2-yloxy)-2-phenylpyrimidine-4-carboxamido)-5-oxopentanoic acid
CID 45485864
N-(cyclopropylmethyl)-2-[methyl(2-phenylethyl)amino]-6-phenoxypyrimidine-4-carboxamide
CID 148831598
N-(cyclopropylmethyl)-2-[methyl-[2-(4-phenoxyphenyl)ethyl]amino]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 149543692
N-(cyclopropylmethyl)-2-[2-(4-methoxyphenyl)ethyl-methylamino]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 153321095
6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 71282911
2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carboxamide
CID 71283156

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-2-oxopyrrolidin-3-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(3S)-2-oxopyrrolidin-3-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide (CID 71283236) is 6-[(3S)-2-oxopyrrolidin-3-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(3S)-2-oxopyrrolidin-3-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(3S)-2-oxopyrrolidin-3-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide is NC(=O)c1cc(O[C@H]2CCNC2=O)nc(C2=CCC(Oc3ccc(C(F)(F)F)cc3)CC2)n1.
What is the InChIKey of 6-[(3S)-2-oxopyrrolidin-3-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide?
The InChIKey is LBNWDFDPQURJAA-JRZJBTRGSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c23-22(24,25)13-3-7-15(8-4-13)32-14-5-1-12(2-6-14)20-28-16(19(26)30)11-18(29-20)33-17-9-10-27-21(17)31/h1,3-4,7-8,11,14,17H,2,5-6,9-10H2,(H2,26,30)(H,27,31)/t14?,17-/m0/s1.
What are the key properties of 6-[(3S)-2-oxopyrrolidin-3-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide?
6-[(3S)-2-oxopyrrolidin-3-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide has a molecular weight of 462.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-2-oxopyrrolidin-3-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]cyclohexen-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71283236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).