N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide

C25H31F2N3O3S — CID 55837185

IUPACN-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(F)c(N4CCCC4)c(F)c3)CC2)cc1
InChIInChI=1S/C25H31F2N3O3S/c1-17(2)18-5-7-21(8-6-18)34(32,33)30-13-9-19(10-14-30)25(31)28-20-15-22(26)24(23(27)16-20)29-11-3-4-12-29/h5-8,15-17,19H,3-4,9-14H2,1-2H3,(H,28,31)
InChIKeyCTNGEUCUGQSASD-UHFFFAOYSA-N
MW491.60 g/mol
LogP4.73
Rot. Bonds6

About N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide

N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 55837185) has the molecular formula C25H31F2N3O3S and a molecular weight of 491.60 g/mol. Its IUPAC name is N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID55837185
Molecular FormulaC25H31F2N3O3S
Molecular Weight491.60 g/mol
Exact Mass491.21
IUPAC NameN-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(F)c(N4CCCC4)c(F)c3)CC2)cc1
InChIInChI=1S/C25H31F2N3O3S/c1-17(2)18-5-7-21(8-6-18)34(32,33)30-13-9-19(10-14-30)25(31)28-20-15-22(26)24(23(27)16-20)29-11-3-4-12-29/h5-8,15-17,19H,3-4,9-14H2,1-2H3,(H,28,31)
InChIKeyCTNGEUCUGQSASD-UHFFFAOYSA-N
XLogP4.73
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 55892029
N-(3-methylsulfanylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26086762
1-(4-fluorophenyl)sulfonyl-N-(3-propan-2-ylphenyl)piperidine-4-carboxamide
CID 8802762
N-(2,4-dichlorophenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26115362
N-[4-(difluoromethoxy)phenyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26894793
N-(5-fluoro-2-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26410598
N-(3-ethylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26736509
1-(4-propan-2-ylphenyl)sulfonyl-N-pyridin-3-ylpiperidine-4-carboxamide
CID 26591934
N-(4-methoxy-3-sulfamoylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 4849187
N-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26915615
N-(3,4-difluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 24639594
N-(4-chloro-3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 55796487

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide (CID 55837185) is N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide is CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(F)c(N4CCCC4)c(F)c3)CC2)cc1.
What is the InChIKey of N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is CTNGEUCUGQSASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3O3S/c1-17(2)18-5-7-21(8-6-18)34(32,33)30-13-9-19(10-14-30)25(31)28-20-15-22(26)24(23(27)16-20)29-11-3-4-12-29/h5-8,15-17,19H,3-4,9-14H2,1-2H3,(H,28,31).
What are the key properties of N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide?
N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 491.60 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 55837185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).