5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(fluoromethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]benzamide

C26H29F3N2O3S — CID 118353791

IUPAC5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(fluoromethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]benzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2CCC(CF)(c3ccc(F)cc3)CC2)cc1F
InChIInChI=1S/C26H29F3N2O3S/c27-16-26(19-3-5-20(28)6-4-19)9-11-31(12-10-26)15-18-13-24(29)23(14-22(18)17-1-2-17)25(32)30-35(33,34)21-7-8-21/h3-6,13-14,17,21H,1-2,7-12,15-16H2,(H,30,32)
InChIKeyJNHAPOOUQJCAFX-UHFFFAOYSA-N
MW506.59 g/mol
LogP4.57
Rot. Bonds8

About 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(fluoromethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]benzamide

5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(fluoromethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]benzamide (PubChem CID 118353791) has the molecular formula C26H29F3N2O3S and a molecular weight of 506.59 g/mol. Its IUPAC name is 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(fluoromethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(fluoromethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]benzamide
PubChem CID118353791
Molecular FormulaC26H29F3N2O3S
Molecular Weight506.59 g/mol
Exact Mass506.19
IUPAC Name5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(fluoromethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]benzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2CCC(CF)(c3ccc(F)cc3)CC2)cc1F
InChIInChI=1S/C26H29F3N2O3S/c27-16-26(19-3-5-20(28)6-4-19)9-11-31(12-10-26)15-18-13-24(29)23(14-22(18)17-1-2-17)25(32)30-35(33,34)21-7-8-21/h3-6,13-14,17,21H,1-2,7-12,15-16H2,(H,30,32)
InChIKeyJNHAPOOUQJCAFX-UHFFFAOYSA-N
XLogP4.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,4-bis(trifluoromethyl)benzamide;hydrochloride
CID 117897938
N-cyclopropylsulfonyl-3-methyl-1-(naphthalene-2-carbonyl)piperidine-3-carboxamide
CID 49778484
5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide
CID 118110545
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzamide
CID 118110668
Synthesis of 5-cyclopropyl-2-fluoro-4-((4-(fluoromethyl)-4-(4-fluorophenyl)piperidin-1-yl)methyl)-N-(methylsulfonyl)benzamide, trifluoroacetic acid salt
CID 118120619
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]benzamide
CID 118353669
5-cyclopropyl-2-fluoro-4-[[4-(fluoromethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]-N-methylsulfonyl-N-sulfanylbenzamide
CID 132274449
N-cyclopropylsulfonyl-1-(2,6-difluoro-3-methylbenzoyl)-3-methylpiperidine-3-carboxamide
CID 46948681
N-cyclopropylsulfonyl-3-methyl-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxamide
CID 49778237
3-methyl-1-(naphthalene-2-carbonyl)-N-propylsulfonylpiperidine-3-carboxamide
CID 49786201
N-cyclopropylsulfonyl-1-(5-fluoro-2-methylbenzoyl)-3-methylpiperidine-3-carboxamide
CID 49790256
US10059668, Example 30
CID 129098117

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(fluoromethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]benzamide?
The IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(fluoromethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]benzamide (CID 118353791) is 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(fluoromethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(fluoromethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]benzamide?
The canonical SMILES for 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(fluoromethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]benzamide is O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2CCC(CF)(c3ccc(F)cc3)CC2)cc1F.
What is the InChIKey of 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(fluoromethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]benzamide?
The InChIKey is JNHAPOOUQJCAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O3S/c27-16-26(19-3-5-20(28)6-4-19)9-11-31(12-10-26)15-18-13-24(29)23(14-22(18)17-1-2-17)25(32)30-35(33,34)21-7-8-21/h3-6,13-14,17,21H,1-2,7-12,15-16H2,(H,30,32).
What are the key properties of 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(fluoromethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]benzamide?
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(fluoromethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]benzamide has a molecular weight of 506.59 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(fluoromethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 118353791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).