N-(4-fluorophenyl)sulfonyl-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide

C33H29F4N3O6S — CID 59004387

IUPACN-(4-fluorophenyl)sulfonyl-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide
SMILESCc1cccc(C(=O)Nc2cccc(OC3CCN(C(=O)NS(=O)(=O)c4ccc(F)cc4)CC3)c2)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C33H29F4N3O6S/c1-21-4-2-7-29(30(21)22-8-12-26(13-9-22)46-33(35,36)37)31(41)38-24-5-3-6-27(20-24)45-25-16-18-40(19-17-25)32(42)39-47(43,44)28-14-10-23(34)11-15-28/h2-15,20,25H,16-19H2,1H3,(H,38,41)(H,39,42)
InChIKeyZVZJWCZOLQKHEV-UHFFFAOYSA-N
MW671.67 g/mol
LogP6.89
Rot. Bonds8

About N-(4-fluorophenyl)sulfonyl-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide

N-(4-fluorophenyl)sulfonyl-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide (PubChem CID 59004387) has the molecular formula C33H29F4N3O6S and a molecular weight of 671.67 g/mol. Its IUPAC name is N-(4-fluorophenyl)sulfonyl-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)sulfonyl-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide
PubChem CID59004387
Molecular FormulaC33H29F4N3O6S
Molecular Weight671.67 g/mol
Exact Mass671.17
IUPAC NameN-(4-fluorophenyl)sulfonyl-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide
SMILESCc1cccc(C(=O)Nc2cccc(OC3CCN(C(=O)NS(=O)(=O)c4ccc(F)cc4)CC3)c2)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C33H29F4N3O6S/c1-21-4-2-7-29(30(21)22-8-12-26(13-9-22)46-33(35,36)37)31(41)38-24-5-3-6-27(20-24)45-25-16-18-40(19-17-25)32(42)39-47(43,44)28-14-10-23(34)11-15-28/h2-15,20,25H,16-19H2,1H3,(H,38,41)(H,39,42)
InChIKeyZVZJWCZOLQKHEV-UHFFFAOYSA-N
XLogP6.89
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.67
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)sulfonyl-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide?
The IUPAC name of N-(4-fluorophenyl)sulfonyl-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide (CID 59004387) is N-(4-fluorophenyl)sulfonyl-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)sulfonyl-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)sulfonyl-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide is Cc1cccc(C(=O)Nc2cccc(OC3CCN(C(=O)NS(=O)(=O)c4ccc(F)cc4)CC3)c2)c1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-(4-fluorophenyl)sulfonyl-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide?
The InChIKey is ZVZJWCZOLQKHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F4N3O6S/c1-21-4-2-7-29(30(21)22-8-12-26(13-9-22)46-33(35,36)37)31(41)38-24-5-3-6-27(20-24)45-25-16-18-40(19-17-25)32(42)39-47(43,44)28-14-10-23(34)11-15-28/h2-15,20,25H,16-19H2,1H3,(H,38,41)(H,39,42).
What are the key properties of N-(4-fluorophenyl)sulfonyl-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide?
N-(4-fluorophenyl)sulfonyl-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide has a molecular weight of 671.67 g/mol, XLogP of 6.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)sulfonyl-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide is sourced from PubChem (CID 59004387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).