(3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

C31H32F2N4O2 — CID 56683890

IUPAC(3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
SMILESCn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3ccc(F)cc3)c3cccc(F)c23)C2CC2)cc1=O
InChIInChI=1S/C31H32F2N4O2/c1-35-14-12-21(15-29(35)38)25-11-13-34-16-26(25)31(39)37(24-9-10-24)19-22-18-36(17-20-5-7-23(32)8-6-20)28-4-2-3-27(33)30(22)28/h2-8,12,14-15,18,24-26,34H,9-11,13,16-17,19H2,1H3/t25-,26+/m1/s1
InChIKeyCNPDKXJXYWCXRN-FTJBHMTQSA-N
MW530.62 g/mol
LogP4.55
Rot. Bonds7

About (3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

(3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (PubChem CID 56683890) has the molecular formula C31H32F2N4O2 and a molecular weight of 530.62 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
PubChem CID56683890
Molecular FormulaC31H32F2N4O2
Molecular Weight530.62 g/mol
Exact Mass530.25
IUPAC Name(3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
SMILESCn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3ccc(F)cc3)c3cccc(F)c23)C2CC2)cc1=O
InChIInChI=1S/C31H32F2N4O2/c1-35-14-12-21(15-29(35)38)25-11-13-34-16-26(25)31(39)37(24-9-10-24)19-22-18-36(17-20-5-7-23(32)8-6-20)28-4-2-3-27(33)30(22)28/h2-8,12,14-15,18,24-26,34H,9-11,13,16-17,19H2,1H3/t25-,26+/m1/s1
InChIKeyCNPDKXJXYWCXRN-FTJBHMTQSA-N
XLogP4.55
TPSA59.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (CID 56683890) is (3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3ccc(F)cc3)c3cccc(F)c23)C2CC2)cc1=O.
What is the InChIKey of (3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The InChIKey is CNPDKXJXYWCXRN-FTJBHMTQSA-N. The full InChI is InChI=1S/C31H32F2N4O2/c1-35-14-12-21(15-29(35)38)25-11-13-34-16-26(25)31(39)37(24-9-10-24)19-22-18-36(17-20-5-7-23(32)8-6-20)28-4-2-3-27(33)30(22)28/h2-8,12,14-15,18,24-26,34H,9-11,13,16-17,19H2,1H3/t25-,26+/m1/s1.
What are the key properties of (3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
(3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide has a molecular weight of 530.62 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 56683890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).