(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide

C20H14F6N4O3 — CID 141470240

IUPAC(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(C2C[C@@H](C(=O)Nc3ccc([N+](=O)[O-])cc3)N[C@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C20H14F6N4O3/c21-19(22,23)15-7-10(1-2-11(15)9-27)14-8-16(29-17(14)20(24,25)26)18(31)28-12-3-5-13(6-4-12)30(32)33/h1-7,14,16-17,29H,8H2,(H,28,31)/t14?,16-,17+/m0/s1
InChIKeySXMLKFZJETUDLP-MWSTZMHHSA-N
MW472.35 g/mol
LogP4.50
Rot. Bonds4

About (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide

(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 141470240) has the molecular formula C20H14F6N4O3 and a molecular weight of 472.35 g/mol. Its IUPAC name is (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID141470240
Molecular FormulaC20H14F6N4O3
Molecular Weight472.35 g/mol
Exact Mass472.10
IUPAC Name(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(C2C[C@@H](C(=O)Nc3ccc([N+](=O)[O-])cc3)N[C@H]2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C20H14F6N4O3/c21-19(22,23)15-7-10(1-2-11(15)9-27)14-8-16(29-17(14)20(24,25)26)18(31)28-12-3-5-13(6-4-12)30(32)33/h1-7,14,16-17,29H,8H2,(H,28,31)/t14?,16-,17+/m0/s1
InChIKeySXMLKFZJETUDLP-MWSTZMHHSA-N
XLogP4.50
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-N-(3-cyanophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 141470511
4-(3-chloro-4-cyanophenyl)-N-(4-cyanophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 141470289
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
4-[(2R,5R)-5-[(4-cyanoanilino)methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 141470131
4-[(2R,5S)-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 141470172
2-[4-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidin-2-yl]methoxy]phenyl]acetamide
CID 141470325
5-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidin-2-yl]methoxy]pyridine-2-carbonitrile
CID 141470526
4-[5-[[4-(2-oxopyrrolidin-3-yl)phenoxy]methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 141470293
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
N-[4-[[4-cyano-3-(trifluoromethyl)anilino]methyl]phenyl]-2-methylpropanamide
CID 56584076
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyloxolane-3-carboxamide
CID 79755355

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 141470240) is (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide is N#Cc1ccc(C2C[C@@H](C(=O)Nc3ccc([N+](=O)[O-])cc3)N[C@H]2C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is SXMLKFZJETUDLP-MWSTZMHHSA-N. The full InChI is InChI=1S/C20H14F6N4O3/c21-19(22,23)15-7-10(1-2-11(15)9-27)14-8-16(29-17(14)20(24,25)26)18(31)28-12-3-5-13(6-4-12)30(32)33/h1-7,14,16-17,29H,8H2,(H,28,31)/t14?,16-,17+/m0/s1.
What are the key properties of (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide?
(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 472.35 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 141470240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).