(2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

C23H21ClF3N5O — CID 134796376

IUPAC(2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN1c1nccc(Nc2ccccc2Cl)n1
InChIInChI=1S/C23H21ClF3N5O/c24-17-4-1-2-5-18(17)30-20-11-12-28-22(31-20)32-13-3-6-19(32)21(33)29-14-15-7-9-16(10-8-15)23(25,26)27/h1-2,4-5,7-12,19H,3,6,13-14H2,(H,29,33)(H,28,30,31)/t19-/m0/s1
InChIKeyFIHZTHIXNNIWOQ-IBGZPJMESA-N
MW475.90 g/mol
LogP5.18
Rot. Bonds6

About (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134796376) has the molecular formula C23H21ClF3N5O and a molecular weight of 475.90 g/mol. Its IUPAC name is (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID134796376
Molecular FormulaC23H21ClF3N5O
Molecular Weight475.90 g/mol
Exact Mass475.14
IUPAC Name(2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN1c1nccc(Nc2ccccc2Cl)n1
InChIInChI=1S/C23H21ClF3N5O/c24-17-4-1-2-5-18(17)30-20-11-12-28-22(31-20)32-13-3-6-19(32)21(33)29-14-15-7-9-16(10-8-15)23(25,26)27/h1-2,4-5,7-12,19H,3,6,13-14H2,(H,29,33)(H,28,30,31)/t19-/m0/s1
InChIKeyFIHZTHIXNNIWOQ-IBGZPJMESA-N
XLogP5.18
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.90
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Bisanilinopyrimidine, 9b
CID 70702149
2-(2-chloro-phenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid N-benzylamide
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CID 44413012
(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 89700010
4-(6-Aminopyrimidin-4-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrole-2-carboxamide
CID 90034368
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CID 117995615
1-[(3S)-1-(2-aminopyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 117996052
1-[2-Chloro-5-(trifluoromethyl)phenyl]-4-[6-(methylamino)pyrimidin-4-yl]pyrrole-2-carboxamide
CID 118129295
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 122445559
(2S)-N-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methyl]-1-methylpyrrolidine-2-carboxamide
CID 68405140
(2S)-N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-1-methylpyrrolidine-2-carboxamide
CID 68405496
[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
CID 70794043

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 134796376) is (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN1c1nccc(Nc2ccccc2Cl)n1.
What is the InChIKey of (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is FIHZTHIXNNIWOQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21ClF3N5O/c24-17-4-1-2-5-18(17)30-20-11-12-28-22(31-20)32-13-3-6-19(32)21(33)29-14-15-7-9-16(10-8-15)23(25,26)27/h1-2,4-5,7-12,19H,3,6,13-14H2,(H,29,33)(H,28,30,31)/t19-/m0/s1.
What are the key properties of (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 475.90 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134796376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).