4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

C27H31ClF4N2O4S — CID 118110934

IUPAC4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESC[C@@H](c1cc(Cl)cc(C(F)(F)F)c1)N1CCC(C)(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1
InChIInChI=1S/C27H31ClF4N2O4S/c1-16(18-10-19(27(30,31)32)12-20(28)11-18)34-8-6-26(2,7-9-34)15-38-24-14-23(29)22(13-21(24)17-4-5-17)25(35)33-39(3,36)37/h10-14,16-17H,4-9,15H2,1-3H3,(H,33,35)/t16-/m0/s1
InChIKeyUZDFKZMJYSQQHI-INIZCTEOSA-N
MW591.07 g/mol
LogP6.31
Rot. Bonds8

About 4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118110934) has the molecular formula C27H31ClF4N2O4S and a molecular weight of 591.07 g/mol. Its IUPAC name is 4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118110934
Molecular FormulaC27H31ClF4N2O4S
Molecular Weight591.07 g/mol
Exact Mass590.16
IUPAC Name4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESC[C@@H](c1cc(Cl)cc(C(F)(F)F)c1)N1CCC(C)(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1
InChIInChI=1S/C27H31ClF4N2O4S/c1-16(18-10-19(27(30,31)32)12-20(28)11-18)34-8-6-26(2,7-9-34)15-38-24-14-23(29)22(13-21(24)17-4-5-17)25(35)33-39(3,36)37/h10-14,16-17H,4-9,15H2,1-3H3,(H,33,35)/t16-/m0/s1
InChIKeyUZDFKZMJYSQQHI-INIZCTEOSA-N
XLogP6.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.07
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 118110934) is 4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is C[C@@H](c1cc(Cl)cc(C(F)(F)F)c1)N1CCC(C)(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1.
What is the InChIKey of 4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is UZDFKZMJYSQQHI-INIZCTEOSA-N. The full InChI is InChI=1S/C27H31ClF4N2O4S/c1-16(18-10-19(27(30,31)32)12-20(28)11-18)34-8-6-26(2,7-9-34)15-38-24-14-23(29)22(13-21(24)17-4-5-17)25(35)33-39(3,36)37/h10-14,16-17H,4-9,15H2,1-3H3,(H,33,35)/t16-/m0/s1.
What are the key properties of 4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 591.07 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118110934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).