(1R,4S,5S)-4-hydroxy-5-(4-propylanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide

C24H29F3N2O4S — CID 155988400

IUPAC(1R,4S,5S)-4-hydroxy-5-(4-propylanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide
SMILESCCCc1ccc(N[C@H]2CC[C@@H](C(=O)NS(=O)(=O)c3ccccc3C(F)(F)F)CC[C@@H]2O)cc1
InChIInChI=1S/C24H29F3N2O4S/c1-2-5-16-8-12-18(13-9-16)28-20-14-10-17(11-15-21(20)30)23(31)29-34(32,33)22-7-4-3-6-19(22)24(25,26)27/h3-4,6-9,12-13,17,20-21,28,30H,2,5,10-11,14-15H2,1H3,(H,29,31)/t17-,20+,21+/m1/s1
InChIKeyBWHVUPWREAIJCE-QMMLZNLJSA-N
MW498.57 g/mol
LogP4.49
Rot. Bonds7

About (1R,4S,5S)-4-hydroxy-5-(4-propylanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide

(1R,4S,5S)-4-hydroxy-5-(4-propylanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide (PubChem CID 155988400) has the molecular formula C24H29F3N2O4S and a molecular weight of 498.57 g/mol. Its IUPAC name is (1R,4S,5S)-4-hydroxy-5-(4-propylanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide.

Molecular Properties

Compound Name(1R,4S,5S)-4-hydroxy-5-(4-propylanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide
PubChem CID155988400
Molecular FormulaC24H29F3N2O4S
Molecular Weight498.57 g/mol
Exact Mass498.18
IUPAC Name(1R,4S,5S)-4-hydroxy-5-(4-propylanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide
SMILESCCCc1ccc(N[C@H]2CC[C@@H](C(=O)NS(=O)(=O)c3ccccc3C(F)(F)F)CC[C@@H]2O)cc1
InChIInChI=1S/C24H29F3N2O4S/c1-2-5-16-8-12-18(13-9-16)28-20-14-10-17(11-15-21(20)30)23(31)29-34(32,33)22-7-4-3-6-19(22)24(25,26)27/h3-4,6-9,12-13,17,20-21,28,30H,2,5,10-11,14-15H2,1H3,(H,29,31)/t17-,20+,21+/m1/s1
InChIKeyBWHVUPWREAIJCE-QMMLZNLJSA-N
XLogP4.49
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,4S,5S)-4-hydroxy-5-(4-propylanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-4-hydroxy-5-(4-propylanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide?
The IUPAC name of (1R,4S,5S)-4-hydroxy-5-(4-propylanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide (CID 155988400) is (1R,4S,5S)-4-hydroxy-5-(4-propylanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide.
What is the SMILES notation for (1R,4S,5S)-4-hydroxy-5-(4-propylanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide?
The canonical SMILES for (1R,4S,5S)-4-hydroxy-5-(4-propylanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide is CCCc1ccc(N[C@H]2CC[C@@H](C(=O)NS(=O)(=O)c3ccccc3C(F)(F)F)CC[C@@H]2O)cc1.
What is the InChIKey of (1R,4S,5S)-4-hydroxy-5-(4-propylanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide?
The InChIKey is BWHVUPWREAIJCE-QMMLZNLJSA-N. The full InChI is InChI=1S/C24H29F3N2O4S/c1-2-5-16-8-12-18(13-9-16)28-20-14-10-17(11-15-21(20)30)23(31)29-34(32,33)22-7-4-3-6-19(22)24(25,26)27/h3-4,6-9,12-13,17,20-21,28,30H,2,5,10-11,14-15H2,1H3,(H,29,31)/t17-,20+,21+/m1/s1.
What are the key properties of (1R,4S,5S)-4-hydroxy-5-(4-propylanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide?
(1R,4S,5S)-4-hydroxy-5-(4-propylanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide has a molecular weight of 498.57 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-4-hydroxy-5-(4-propylanilino)-N-[2-(trifluoromethyl)phenyl]sulfonylcycloheptane-1-carboxamide is sourced from PubChem (CID 155988400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).