(2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4,4-difluoropyrrolidine-2-carboxamide

C21H18F2N4O — CID 155522247

IUPAC(2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4,4-difluoropyrrolidine-2-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CC(F)(F)CN3)cc2)cc1
InChIInChI=1S/C21H18F2N4O/c22-21(23)10-19(26-13-21)20(28)27-18(12-25)9-14-1-5-16(6-2-14)17-7-3-15(11-24)4-8-17/h1-8,18-19,26H,9-10,13H2,(H,27,28)/t18-,19-/m0/s1
InChIKeyBOKLUKKTSGRCJO-OALUTQOASA-N
MW380.40 g/mol
LogP2.77
Rot. Bonds5

About (2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4,4-difluoropyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4,4-difluoropyrrolidine-2-carboxamide (PubChem CID 155522247) has the molecular formula C21H18F2N4O and a molecular weight of 380.40 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4,4-difluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4,4-difluoropyrrolidine-2-carboxamide
PubChem CID155522247
Molecular FormulaC21H18F2N4O
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4,4-difluoropyrrolidine-2-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CC(F)(F)CN3)cc2)cc1
InChIInChI=1S/C21H18F2N4O/c22-21(23)10-19(26-13-21)20(28)27-18(12-25)9-14-1-5-16(6-2-14)17-7-3-15(11-24)4-8-17/h1-8,18-19,26H,9-10,13H2,(H,27,28)/t18-,19-/m0/s1
InChIKeyBOKLUKKTSGRCJO-OALUTQOASA-N
XLogP2.77
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4,4-difluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4,4-difluoropyrrolidine-2-carboxamide (CID 155522247) is (2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4,4-difluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4,4-difluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4,4-difluoropyrrolidine-2-carboxamide is N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CC(F)(F)CN3)cc2)cc1.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4,4-difluoropyrrolidine-2-carboxamide?
The InChIKey is BOKLUKKTSGRCJO-OALUTQOASA-N. The full InChI is InChI=1S/C21H18F2N4O/c22-21(23)10-19(26-13-21)20(28)27-18(12-25)9-14-1-5-16(6-2-14)17-7-3-15(11-24)4-8-17/h1-8,18-19,26H,9-10,13H2,(H,27,28)/t18-,19-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4,4-difluoropyrrolidine-2-carboxamide?
(2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4,4-difluoropyrrolidine-2-carboxamide has a molecular weight of 380.40 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4,4-difluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 155522247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).