4-(3-chloro-4-cyanophenyl)-N-(4-cyanophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide

C20H14ClF3N4O — CID 141470289

IUPAC4-(3-chloro-4-cyanophenyl)-N-(4-cyanophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(NC(=O)C2CC(c3ccc(C#N)c(Cl)c3)C(C(F)(F)F)N2)cc1
InChIInChI=1S/C20H14ClF3N4O/c21-16-7-12(3-4-13(16)10-26)15-8-17(28-18(15)20(22,23)24)19(29)27-14-5-1-11(9-25)2-6-14/h1-7,15,17-18,28H,8H2,(H,27,29)
InChIKeyFURWEWZRNVENAW-UHFFFAOYSA-N
MW418.81 g/mol
LogP4.10
Rot. Bonds3

About 4-(3-chloro-4-cyanophenyl)-N-(4-cyanophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide

4-(3-chloro-4-cyanophenyl)-N-(4-cyanophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 141470289) has the molecular formula C20H14ClF3N4O and a molecular weight of 418.81 g/mol. Its IUPAC name is 4-(3-chloro-4-cyanophenyl)-N-(4-cyanophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-4-cyanophenyl)-N-(4-cyanophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID141470289
Molecular FormulaC20H14ClF3N4O
Molecular Weight418.81 g/mol
Exact Mass418.08
IUPAC Name4-(3-chloro-4-cyanophenyl)-N-(4-cyanophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(NC(=O)C2CC(c3ccc(C#N)c(Cl)c3)C(C(F)(F)F)N2)cc1
InChIInChI=1S/C20H14ClF3N4O/c21-16-7-12(3-4-13(16)10-26)15-8-17(28-18(15)20(22,23)24)19(29)27-14-5-1-11(9-25)2-6-14/h1-7,15,17-18,28H,8H2,(H,27,29)
InChIKeyFURWEWZRNVENAW-UHFFFAOYSA-N
XLogP4.10
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.81
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 141470240
(2S,5R)-N-(3-cyanophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 141470511
4-[(2R,5R)-5-[(4-cyanoanilino)methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 141470131
tert-butyl N-[2-[[(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate
CID 141470504
4-[(2R,5S)-5-[4-(2-cyanoethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 141470215
1-N-(3-chloro-4-fluorophenyl)-2-N-(4-cyanophenyl)cyclopropane-1,2-dicarboxamide
CID 109143222
N-(4-cyanophenyl)-4-methylpiperidine-2-carboxamide
CID 114422665
trans-(1R,2R)-1-N,2-N-bis(4-cyanophenyl)cyclopropane-1,2-dicarboxamide
CID 124628395
(2R)-N-(3-chloro-4-cyanophenyl)oxolane-2-carboxamide
CID 900578
N-(4-cyanophenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583698
4-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782603
N-(4-chloro-3-cyanophenyl)pyrrolidine-2-carboxamide
CID 43233967

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-cyanophenyl)-N-(4-cyanophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 4-(3-chloro-4-cyanophenyl)-N-(4-cyanophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 141470289) is 4-(3-chloro-4-cyanophenyl)-N-(4-cyanophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-(3-chloro-4-cyanophenyl)-N-(4-cyanophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 4-(3-chloro-4-cyanophenyl)-N-(4-cyanophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide is N#Cc1ccc(NC(=O)C2CC(c3ccc(C#N)c(Cl)c3)C(C(F)(F)F)N2)cc1.
What is the InChIKey of 4-(3-chloro-4-cyanophenyl)-N-(4-cyanophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is FURWEWZRNVENAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O/c21-16-7-12(3-4-13(16)10-26)15-8-17(28-18(15)20(22,23)24)19(29)27-14-5-1-11(9-25)2-6-14/h1-7,15,17-18,28H,8H2,(H,27,29).
What are the key properties of 4-(3-chloro-4-cyanophenyl)-N-(4-cyanophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide?
4-(3-chloro-4-cyanophenyl)-N-(4-cyanophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 418.81 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-cyanophenyl)-N-(4-cyanophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 141470289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).