N-(4-bromophenyl)-1-[1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxamide

C30H30BrF2N3O4S — CID 166353701

IUPACN-(4-bromophenyl)-1-[1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)C1CCN(C(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C30H30BrF2N3O4S/c31-23-6-8-24(9-7-23)34-28(37)21-12-16-35(17-13-21)29(38)30(22-4-2-1-3-5-22)14-18-36(19-15-30)41(39,40)25-10-11-26(32)27(33)20-25/h1-11,20-21H,12-19H2,(H,34,37)
InChIKeyVDFOOSJMTYIPNO-UHFFFAOYSA-N
MW646.55 g/mol
LogP5.33
Rot. Bonds6

About N-(4-bromophenyl)-1-[1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxamide

N-(4-bromophenyl)-1-[1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxamide (PubChem CID 166353701) has the molecular formula C30H30BrF2N3O4S and a molecular weight of 646.55 g/mol. Its IUPAC name is N-(4-bromophenyl)-1-[1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-1-[1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxamide
PubChem CID166353701
Molecular FormulaC30H30BrF2N3O4S
Molecular Weight646.55 g/mol
Exact Mass645.11
IUPAC NameN-(4-bromophenyl)-1-[1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)C1CCN(C(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C30H30BrF2N3O4S/c31-23-6-8-24(9-7-23)34-28(37)21-12-16-35(17-13-21)29(38)30(22-4-2-1-3-5-22)14-18-36(19-15-30)41(39,40)25-10-11-26(32)27(33)20-25/h1-11,20-21H,12-19H2,(H,34,37)
InChIKeyVDFOOSJMTYIPNO-UHFFFAOYSA-N
XLogP5.33
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.55
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-anilinophenyl)-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 46554409
1-(3,4-difluorophenyl)sulfonyl-N-(3-methylphenyl)piperidine-4-carboxamide
CID 26914170
N-[4-(difluoromethoxy)phenyl]-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 26800860
N-(4-acetamidophenyl)-1-(4-bromophenyl)sulfonylpiperidine-4-carboxamide
CID 1316590
1-(benzenesulfonyl)-N-(4-bromo-2-fluorophenyl)piperidine-4-carboxamide
CID 4656098
1-(3,4-difluorophenyl)sulfonyl-N-[4-(tetrazol-1-yl)phenyl]piperidine-4-carboxamide
CID 26729067
N-(4-amino-3,5-dichlorophenyl)-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 16577110
N-(3,4-difluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 24639594
1-(3,4-dichlorophenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 24511493
N-(4-bromophenyl)-1-(2-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 166626240
1-(4-bromophenyl)sulfonyl-N-(3,5-dimethylphenyl)piperidine-4-carboxamide
CID 1327310
1-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 1077650

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1-[1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-(4-bromophenyl)-1-[1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxamide (CID 166353701) is N-(4-bromophenyl)-1-[1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-1-[1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-1-[1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxamide is O=C(Nc1ccc(Br)cc1)C1CCN(C(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)CC1.
What is the InChIKey of N-(4-bromophenyl)-1-[1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxamide?
The InChIKey is VDFOOSJMTYIPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrF2N3O4S/c31-23-6-8-24(9-7-23)34-28(37)21-12-16-35(17-13-21)29(38)30(22-4-2-1-3-5-22)14-18-36(19-15-30)41(39,40)25-10-11-26(32)27(33)20-25/h1-11,20-21H,12-19H2,(H,34,37).
What are the key properties of N-(4-bromophenyl)-1-[1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxamide?
N-(4-bromophenyl)-1-[1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxamide has a molecular weight of 646.55 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1-[1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 166353701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).