(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxy-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide

C28H33F2N3O3 — CID 42642357

IUPAC(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxy-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2ccccc21
InChIInChI=1S/C28H33F2N3O3/c1-36-14-4-13-32-17-19(22-5-2-3-6-26(22)32)18-33(21-8-9-21)27(34)23-16-31-12-11-28(23,35)20-7-10-24(29)25(30)15-20/h2-3,5-7,10,15,17,21,23,31,35H,4,8-9,11-14,16,18H2,1H3/t23-,28+/m1/s1
InChIKeyBFAAIIGHXWENCI-LXFBAYGMSA-N
MW497.59 g/mol
LogP3.94
Rot. Bonds9

About (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxy-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxy-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide (PubChem CID 42642357) has the molecular formula C28H33F2N3O3 and a molecular weight of 497.59 g/mol. Its IUPAC name is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxy-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxy-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
PubChem CID42642357
Molecular FormulaC28H33F2N3O3
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Name(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxy-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2ccccc21
InChIInChI=1S/C28H33F2N3O3/c1-36-14-4-13-32-17-19(22-5-2-3-6-26(22)32)18-33(21-8-9-21)27(34)23-16-31-12-11-28(23,35)20-7-10-24(29)25(30)15-20/h2-3,5-7,10,15,17,21,23,31,35H,4,8-9,11-14,16,18H2,1H3/t23-,28+/m1/s1
InChIKeyBFAAIIGHXWENCI-LXFBAYGMSA-N
XLogP3.94
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-N-[(1-benzyl-4-fluoroindol-3-yl)methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 44479308
(3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 44479309
(3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-[(3-fluorophenyl)methyl]indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 56670429
(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(quinolin-8-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
CID 57390809
(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(isoquinolin-1-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
CID 57396097
(3S,5R)-5-N-cyclopropyl-3-N-[(1R)-3-hydroxy-1-phenylpropyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide
CID 24875911
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-(2,3-dihydroxypropoxy)-N-[[4-fluoro-1-[(3-fluorophenyl)methyl]indol-3-yl]methyl]piperidine-3-carboxamide
CID 53307874
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(3-fluorophenyl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
CID 53307875
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(1,3-oxazol-2-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
CID 53307876
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(2-methyl-4-pyridinyl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
CID 53307957
(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
(3S,4R)-N-[[7-(2-cyanoethyl)-4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide
CID 57390221

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxy-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxy-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide (CID 42642357) is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxy-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxy-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxy-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide is COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2ccccc21.
What is the InChIKey of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxy-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?
The InChIKey is BFAAIIGHXWENCI-LXFBAYGMSA-N. The full InChI is InChI=1S/C28H33F2N3O3/c1-36-14-4-13-32-17-19(22-5-2-3-6-26(22)32)18-33(21-8-9-21)27(34)23-16-31-12-11-28(23,35)20-7-10-24(29)25(30)15-20/h2-3,5-7,10,15,17,21,23,31,35H,4,8-9,11-14,16,18H2,1H3/t23-,28+/m1/s1.
What are the key properties of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxy-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide?
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxy-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide has a molecular weight of 497.59 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxy-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 42642357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).