N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide

C30H32BrF2N3O3S — CID 166352607

IUPACN-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(Br)cc2)CC1)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C30H32BrF2N3O3S/c31-24-8-6-22(7-9-24)21-35-16-12-25(13-17-35)34-29(37)30(23-4-2-1-3-5-23)14-18-36(19-15-30)40(38,39)26-10-11-27(32)28(33)20-26/h1-11,20,25H,12-19,21H2,(H,34,37)
InChIKeyLHIARUGTTJVOAR-UHFFFAOYSA-N
MW632.57 g/mol
LogP5.23
Rot. Bonds7

About N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide

N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide (PubChem CID 166352607) has the molecular formula C30H32BrF2N3O3S and a molecular weight of 632.57 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide
PubChem CID166352607
Molecular FormulaC30H32BrF2N3O3S
Molecular Weight632.57 g/mol
Exact Mass631.13
IUPAC NameN-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(Br)cc2)CC1)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C30H32BrF2N3O3S/c31-24-8-6-22(7-9-24)21-35-16-12-25(13-17-35)34-29(37)30(23-4-2-1-3-5-23)14-18-36(19-15-30)40(38,39)26-10-11-27(32)28(33)20-26/h1-11,20,25H,12-19,21H2,(H,34,37)
InChIKeyLHIARUGTTJVOAR-UHFFFAOYSA-N
XLogP5.23
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.57
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromophenyl)-1-[1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxamide
CID 166353701
N-(1-benzylpiperidin-4-yl)-4-phenyloxane-4-carboxamide
CID 39895770
N-cycloheptyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpiperidine-4-carboxamide
CID 30837376
4-phenyl-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxane-4-carboxamide
CID 166190743
1-(3-bromophenyl)-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]cyclopropane-1-carboxamide
CID 55957750
N-(1-benzylpiperidin-4-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 27673196
1-amino-N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]cyclopropane-1-carboxamide
CID 119899073
1-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]cyclopropane-1-carboxamide
CID 119857361
N-cyclopentyl-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide
CID 78816047
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-phenylcyclobutane-1-carboxamide
CID 24668842
1-(3-bromophenyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]cyclopropane-1-carboxamide
CID 55745166
4-bromo-N-[3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzamide
CID 60550207

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide (CID 166352607) is N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide is O=C(NC1CCN(Cc2ccc(Br)cc2)CC1)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide?
The InChIKey is LHIARUGTTJVOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrF2N3O3S/c31-24-8-6-22(7-9-24)21-35-16-12-25(13-17-35)34-29(37)30(23-4-2-1-3-5-23)14-18-36(19-15-30)40(38,39)26-10-11-27(32)28(33)20-26/h1-11,20,25H,12-19,21H2,(H,34,37).
What are the key properties of N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide?
N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide has a molecular weight of 632.57 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 166352607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).