N-benzhydryl-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide

C28H27F4N3O3S — CID 78105665

IUPACN-benzhydryl-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)C1CC2CN(S(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)CCN2C1
InChIInChI=1S/C28H27F4N3O3S/c29-25-12-11-23(16-24(25)28(30,31)32)39(37,38)35-14-13-34-17-21(15-22(34)18-35)27(36)33-26(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,16,21-22,26H,13-15,17-18H2,(H,33,36)
InChIKeySLMDJUHSLJQJAG-UHFFFAOYSA-N
MW561.60 g/mol
LogP4.45
Rot. Bonds6

About N-benzhydryl-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide

N-benzhydryl-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide (PubChem CID 78105665) has the molecular formula C28H27F4N3O3S and a molecular weight of 561.60 g/mol. Its IUPAC name is N-benzhydryl-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide
PubChem CID78105665
Molecular FormulaC28H27F4N3O3S
Molecular Weight561.60 g/mol
Exact Mass561.17
IUPAC NameN-benzhydryl-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)C1CC2CN(S(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)CCN2C1
InChIInChI=1S/C28H27F4N3O3S/c29-25-12-11-23(16-24(25)28(30,31)32)39(37,38)35-14-13-34-17-21(15-22(34)18-35)27(36)33-26(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,16,21-22,26H,13-15,17-18H2,(H,33,36)
InChIKeySLMDJUHSLJQJAG-UHFFFAOYSA-N
XLogP4.45
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.60
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-benzhydryl-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(benzenesulfonyl)-N-benzhydrylpiperidine-3-carboxamide
CID 46438239
1-(3-chloro-4-fluorophenyl)sulfonyl-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide
CID 55794486
(3S)-1-(benzenesulfonyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 28550024
(3S)-N-benzhydryl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078436
(7S,8aS)-N-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 89466103
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(S)-(4-methylphenyl)-phenylmethyl]piperidine-3-carboxamide
CID 100669848
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-naphthalen-2-ylsulfonylpiperidine-3-carboxamide
CID 43872886
1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine
CID 119959379
1-(2,5-difluorophenyl)sulfonyl-N-[(4-fluorophenyl)-phenylmethyl]piperidine-4-carboxamide
CID 55583452
1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119975104
4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane-1-carboxamide
CID 52885750
(3R)-N-[(R)-(3-methylphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125071827

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of N-benzhydryl-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide (CID 78105665) is N-benzhydryl-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for N-benzhydryl-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for N-benzhydryl-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide is O=C(NC(c1ccccc1)c1ccccc1)C1CC2CN(S(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)CCN2C1.
What is the InChIKey of N-benzhydryl-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide?
The InChIKey is SLMDJUHSLJQJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N3O3S/c29-25-12-11-23(16-24(25)28(30,31)32)39(37,38)35-14-13-34-17-21(15-22(34)18-35)27(36)33-26(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,16,21-22,26H,13-15,17-18H2,(H,33,36).
What are the key properties of N-benzhydryl-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide?
N-benzhydryl-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide has a molecular weight of 561.60 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 78105665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).