(2R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-2-(3,4-difluorophenyl)-3-methylbutanamide

C27H32F2N4O — CID 91369342

IUPAC(2R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-2-(3,4-difluorophenyl)-3-methylbutanamide
SMILESCC(C)[C@@H](C(=O)N[C@@H]1CCN(C2CCN(c3ccccc3C#N)CC2)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C27H32F2N4O/c1-18(2)26(19-7-8-23(28)24(29)15-19)27(34)31-21-9-12-33(17-21)22-10-13-32(14-11-22)25-6-4-3-5-20(25)16-30/h3-8,15,18,21-22,26H,9-14,17H2,1-2H3,(H,31,34)/t21-,26-/m1/s1
InChIKeyMUQVJULOKBDKQX-QFQXNSOFSA-N
MW466.58 g/mol
LogP4.44
Rot. Bonds6

About (2R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-2-(3,4-difluorophenyl)-3-methylbutanamide

(2R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-2-(3,4-difluorophenyl)-3-methylbutanamide (PubChem CID 91369342) has the molecular formula C27H32F2N4O and a molecular weight of 466.58 g/mol. Its IUPAC name is (2R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-2-(3,4-difluorophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-2-(3,4-difluorophenyl)-3-methylbutanamide
PubChem CID91369342
Molecular FormulaC27H32F2N4O
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name(2R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-2-(3,4-difluorophenyl)-3-methylbutanamide
SMILESCC(C)[C@@H](C(=O)N[C@@H]1CCN(C2CCN(c3ccccc3C#N)CC2)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C27H32F2N4O/c1-18(2)26(19-7-8-23(28)24(29)15-19)27(34)31-21-9-12-33(17-21)22-10-13-32(14-11-22)25-6-4-3-5-20(25)16-30/h3-8,15,18,21-22,26H,9-14,17H2,1-2H3,(H,31,34)/t21-,26-/m1/s1
InChIKeyMUQVJULOKBDKQX-QFQXNSOFSA-N
XLogP4.44
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-[2-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(3,4-difluorophenyl)-5-oxooxolane-2-carboxamide
CID 163582299
(4S,5R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-5-(oxan-2-yloxymethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
CID 57055185
(3R)-N-[1-(2-cyanophenyl)piperidin-4-yl]-3-phenylbutanamide
CID 95764839
(2S)-2-[[(3S)-1-(2-cyanophenyl)pyrrolidin-3-yl]amino]propanamide
CID 67060668
N-(1-cyclopropylpyrrolidin-3-yl)-3,4-difluorobenzamide
CID 47938545
1-[1-(2-cyanophenyl)piperidin-4-yl]azetidine-3-carboxamide
CID 22132350
(4S)-N-[[1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]methyl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide
CID 54223726
(4S)-N-[1-[1-(2-cyanophenyl)piperidin-4-yl]-4-hydroxypyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide
CID 20637927
N-[(3R)-1-[4-(2-cyanophenyl)cyclohexyl]pyrrolidin-3-yl]-4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxamide
CID 54233051
(2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]butanamide
CID 50996092
2-amino-N-[1-(2-cyano-5-phenylphenyl)pyrrolidin-3-yl]propanamide
CID 75597941
2-(2-cyanophenyl)-N-[(3S)-1-cyclopropylpyrrolidin-3-yl]benzamide
CID 94695007

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-2-(3,4-difluorophenyl)-3-methylbutanamide?
The IUPAC name of (2R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-2-(3,4-difluorophenyl)-3-methylbutanamide (CID 91369342) is (2R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-2-(3,4-difluorophenyl)-3-methylbutanamide.
What is the SMILES notation for (2R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-2-(3,4-difluorophenyl)-3-methylbutanamide?
The canonical SMILES for (2R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-2-(3,4-difluorophenyl)-3-methylbutanamide is CC(C)[C@@H](C(=O)N[C@@H]1CCN(C2CCN(c3ccccc3C#N)CC2)C1)c1ccc(F)c(F)c1.
What is the InChIKey of (2R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-2-(3,4-difluorophenyl)-3-methylbutanamide?
The InChIKey is MUQVJULOKBDKQX-QFQXNSOFSA-N. The full InChI is InChI=1S/C27H32F2N4O/c1-18(2)26(19-7-8-23(28)24(29)15-19)27(34)31-21-9-12-33(17-21)22-10-13-32(14-11-22)25-6-4-3-5-20(25)16-30/h3-8,15,18,21-22,26H,9-14,17H2,1-2H3,(H,31,34)/t21-,26-/m1/s1.
What are the key properties of (2R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-2-(3,4-difluorophenyl)-3-methylbutanamide?
(2R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-2-(3,4-difluorophenyl)-3-methylbutanamide has a molecular weight of 466.58 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3R)-1-[1-(2-cyanophenyl)piperidin-4-yl]pyrrolidin-3-yl]-2-(3,4-difluorophenyl)-3-methylbutanamide is sourced from PubChem (CID 91369342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).