trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C29H25F3N2O4S — CID 164571477

IUPACtrans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCOc1ccc(C)cc1[C@]1(C(=O)NS(=O)(=O)c2cccc3nc(C)ccc23)C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H25F3N2O4S/c1-17-10-13-25(38-3)22(14-17)28(16-23(28)19-6-4-7-20(15-19)29(30,31)32)27(35)34-39(36,37)26-9-5-8-24-21(26)12-11-18(2)33-24/h4-15,23H,16H2,1-3H3,(H,34,35)/t23-,28-/m1/s1
InChIKeyNMJHKGBZHSCYIO-QDPGVEIFSA-N
MW554.59 g/mol
LogP5.81
Rot. Bonds6

About trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 164571477) has the molecular formula C29H25F3N2O4S and a molecular weight of 554.59 g/mol. Its IUPAC name is trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID164571477
Molecular FormulaC29H25F3N2O4S
Molecular Weight554.59 g/mol
Exact Mass554.15
IUPAC Nametrans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCOc1ccc(C)cc1[C@]1(C(=O)NS(=O)(=O)c2cccc3nc(C)ccc23)C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H25F3N2O4S/c1-17-10-13-25(38-3)22(14-17)28(16-23(28)19-6-4-7-20(15-19)29(30,31)32)27(35)34-39(36,37)26-9-5-8-24-21(26)12-11-18(2)33-24/h4-15,23H,16H2,1-3H3,(H,34,35)/t23-,28-/m1/s1
InChIKeyNMJHKGBZHSCYIO-QDPGVEIFSA-N
XLogP5.81
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 164571477) is trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is COc1ccc(C)cc1[C@]1(C(=O)NS(=O)(=O)c2cccc3nc(C)ccc23)C[C@@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is NMJHKGBZHSCYIO-QDPGVEIFSA-N. The full InChI is InChI=1S/C29H25F3N2O4S/c1-17-10-13-25(38-3)22(14-17)28(16-23(28)19-6-4-7-20(15-19)29(30,31)32)27(35)34-39(36,37)26-9-5-8-24-21(26)12-11-18(2)33-24/h4-15,23H,16H2,1-3H3,(H,34,35)/t23-,28-/m1/s1.
What are the key properties of trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 554.59 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 164571477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).