(3S,4R)-N-[(4-bromo-1H-indol-3-yl)methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide

C24H24BrF2N3O2 — CID 57393726

IUPAC(3S,4R)-N-[(4-bromo-1H-indol-3-yl)methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide
SMILESO=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1c[nH]c2cccc(Br)c12)C1CC1
InChIInChI=1S/C24H24BrF2N3O2/c25-18-2-1-3-21-22(18)14(11-29-21)13-30(16-5-6-16)23(31)17-12-28-9-8-24(17,32)15-4-7-19(26)20(27)10-15/h1-4,7,10-11,16-17,28-29,32H,5-6,8-9,12-13H2/t17-,24+/m1/s1
InChIKeyCPXLZICOKBVEDB-OSPHWJPCSA-N
MW504.38 g/mol
LogP4.20
Rot. Bonds5

About (3S,4R)-N-[(4-bromo-1H-indol-3-yl)methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide

(3S,4R)-N-[(4-bromo-1H-indol-3-yl)methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide (PubChem CID 57393726) has the molecular formula C24H24BrF2N3O2 and a molecular weight of 504.38 g/mol. Its IUPAC name is (3S,4R)-N-[(4-bromo-1H-indol-3-yl)methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[(4-bromo-1H-indol-3-yl)methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide
PubChem CID57393726
Molecular FormulaC24H24BrF2N3O2
Molecular Weight504.38 g/mol
Exact Mass503.10
IUPAC Name(3S,4R)-N-[(4-bromo-1H-indol-3-yl)methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide
SMILESO=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1c[nH]c2cccc(Br)c12)C1CC1
InChIInChI=1S/C24H24BrF2N3O2/c25-18-2-1-3-21-22(18)14(11-29-21)13-30(16-5-6-16)23(31)17-12-28-9-8-24(17,32)15-4-7-19(26)20(27)10-15/h1-4,7,10-11,16-17,28-29,32H,5-6,8-9,12-13H2/t17-,24+/m1/s1
InChIKeyCPXLZICOKBVEDB-OSPHWJPCSA-N
XLogP4.20
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.38
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(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-[(2-methyl-4-pyridinyl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
CID 53307957
(3S,4R)-N-[(4-chloro-1H-indol-3-yl)methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide
CID 57392012
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
CID 57392013
(3S,4R)-N-[(1-benzyl-4-fluoroindol-3-yl)methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide
CID 57393727
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(pyridin-3-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
CID 57393729
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[1-[(3,4-difluorophenyl)methyl]-4-fluoroindol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
CID 57395455
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[(4-fluoro-1H-indol-3-yl)methyl]-4-hydroxypiperidine-3-carboxamide
CID 57397294
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-7-(3-methoxypropyl)-1H-indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
CID 57397295
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[2-(methoxyamino)-2-oxoethyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
CID 57397297
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(pyridin-4-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
CID 57398984
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[2-[methoxy(methyl)amino]-2-oxoethyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
CID 57401397

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[(4-bromo-1H-indol-3-yl)methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-[(4-bromo-1H-indol-3-yl)methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide (CID 57393726) is (3S,4R)-N-[(4-bromo-1H-indol-3-yl)methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-[(4-bromo-1H-indol-3-yl)methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-[(4-bromo-1H-indol-3-yl)methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide is O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1c[nH]c2cccc(Br)c12)C1CC1.
What is the InChIKey of (3S,4R)-N-[(4-bromo-1H-indol-3-yl)methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide?
The InChIKey is CPXLZICOKBVEDB-OSPHWJPCSA-N. The full InChI is InChI=1S/C24H24BrF2N3O2/c25-18-2-1-3-21-22(18)14(11-29-21)13-30(16-5-6-16)23(31)17-12-28-9-8-24(17,32)15-4-7-19(26)20(27)10-15/h1-4,7,10-11,16-17,28-29,32H,5-6,8-9,12-13H2/t17-,24+/m1/s1.
What are the key properties of (3S,4R)-N-[(4-bromo-1H-indol-3-yl)methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide?
(3S,4R)-N-[(4-bromo-1H-indol-3-yl)methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide has a molecular weight of 504.38 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(4-bromo-1H-indol-3-yl)methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 57393726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).