N-[2-[[(1S,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C24H26F3N3O5S — CID 24801524

IUPACN-[2-[[(1S,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H26F3N3O5S/c1-36(34,35)18-11-9-15(10-12-18)23(33)30-20-8-3-2-7-19(20)29-21(31)14-28-22(32)16-5-4-6-17(13-16)24(25,26)27/h4-6,9-13,19-20H,2-3,7-8,14H2,1H3,(H,28,32)(H,29,31)(H,30,33)/t19-,20+/m0/s1
InChIKeyOFHCZEICIQTTAI-VQTJNVASSA-N
MW525.55 g/mol
LogP2.70
Rot. Bonds7

About N-[2-[[(1S,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(1S,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 24801524) has the molecular formula C24H26F3N3O5S and a molecular weight of 525.55 g/mol. Its IUPAC name is N-[2-[[(1S,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(1S,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID24801524
Molecular FormulaC24H26F3N3O5S
Molecular Weight525.55 g/mol
Exact Mass525.15
IUPAC NameN-[2-[[(1S,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H26F3N3O5S/c1-36(34,35)18-11-9-15(10-12-18)23(33)30-20-8-3-2-7-19(20)29-21(31)14-28-22(32)16-5-4-6-17(13-16)24(25,26)27/h4-6,9-13,19-20H,2-3,7-8,14H2,1H3,(H,28,32)(H,29,31)(H,30,33)/t19-,20+/m0/s1
InChIKeyOFHCZEICIQTTAI-VQTJNVASSA-N
XLogP2.70
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.55
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(1S,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 24801524) is N-[2-[[(1S,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(1S,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(1S,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[2-[[(1S,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OFHCZEICIQTTAI-VQTJNVASSA-N. The full InChI is InChI=1S/C24H26F3N3O5S/c1-36(34,35)18-11-9-15(10-12-18)23(33)30-20-8-3-2-7-19(20)29-21(31)14-28-22(32)16-5-4-6-17(13-16)24(25,26)27/h4-6,9-13,19-20H,2-3,7-8,14H2,1H3,(H,28,32)(H,29,31)(H,30,33)/t19-,20+/m0/s1.
What are the key properties of N-[2-[[(1S,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(1S,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 525.55 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 24801524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).