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

C26H29ClF4N2O4S — CID 118110780

IUPAC4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESC[C@@H](c1cc(Cl)cc(C(F)(F)F)c1)N1CCC(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1
InChIInChI=1S/C26H29ClF4N2O4S/c1-15(18-9-19(26(29,30)31)11-20(27)10-18)33-7-5-16(6-8-33)14-37-24-13-23(28)22(12-21(24)17-3-4-17)25(34)32-38(2,35)36/h9-13,15-17H,3-8,14H2,1-2H3,(H,32,34)/t15-/m0/s1
InChIKeyDDOIQOFHDMJGBP-HNNXBMFYSA-N
MW577.04 g/mol
LogP5.92
Rot. Bonds8

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

4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118110780) has the molecular formula C26H29ClF4N2O4S and a molecular weight of 577.04 g/mol. Its IUPAC name is 4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118110780
Molecular FormulaC26H29ClF4N2O4S
Molecular Weight577.04 g/mol
Exact Mass576.15
IUPAC Name4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESC[C@@H](c1cc(Cl)cc(C(F)(F)F)c1)N1CCC(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1
InChIInChI=1S/C26H29ClF4N2O4S/c1-15(18-9-19(26(29,30)31)11-20(27)10-18)33-7-5-16(6-8-33)14-37-24-13-23(28)22(12-21(24)17-3-4-17)25(34)32-38(2,35)36/h9-13,15-17H,3-8,14H2,1-2H3,(H,32,34)/t15-/m0/s1
InChIKeyDDOIQOFHDMJGBP-HNNXBMFYSA-N
XLogP5.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.04
LogP ≤ 55.92
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]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 118110780) is 4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperidin-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]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is C[C@@H](c1cc(Cl)cc(C(F)(F)F)c1)N1CCC(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]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is DDOIQOFHDMJGBP-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H29ClF4N2O4S/c1-15(18-9-19(26(29,30)31)11-20(27)10-18)33-7-5-16(6-8-33)14-37-24-13-23(28)22(12-21(24)17-3-4-17)25(34)32-38(2,35)36/h9-13,15-17H,3-8,14H2,1-2H3,(H,32,34)/t15-/m0/s1.
What are the key properties of 4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
4-[[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 577.04 g/mol, XLogP of 5.92, 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]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118110780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).