4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide

C25H27ClF4N2O2S — CID 144849968

IUPAC4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide
SMILESCSNC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(Cl)cc(C(F)(F)F)c3)CC2)cc1F
InChIInChI=1S/C25H27ClF4N2O2S/c1-35-31-24(33)21-11-20(17-2-3-17)23(12-22(21)27)34-14-15-4-6-32(7-5-15)13-16-8-18(25(28,29)30)10-19(26)9-16/h8-12,15,17H,2-7,13-14H2,1H3,(H,31,33)
InChIKeyGJCAXAYPSNEQRP-UHFFFAOYSA-N
MW531.02 g/mol
LogP6.67
Rot. Bonds8

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

4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide (PubChem CID 144849968) has the molecular formula C25H27ClF4N2O2S and a molecular weight of 531.02 g/mol. Its IUPAC name is 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide.

Molecular Properties

Compound Name4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide
PubChem CID144849968
Molecular FormulaC25H27ClF4N2O2S
Molecular Weight531.02 g/mol
Exact Mass530.14
IUPAC Name4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide
SMILESCSNC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(Cl)cc(C(F)(F)F)c3)CC2)cc1F
InChIInChI=1S/C25H27ClF4N2O2S/c1-35-31-24(33)21-11-20(17-2-3-17)23(12-22(21)27)34-14-15-4-6-32(7-5-15)13-16-8-18(25(28,29)30)10-19(26)9-16/h8-12,15,17H,2-7,13-14H2,1H3,(H,31,33)
InChIKeyGJCAXAYPSNEQRP-UHFFFAOYSA-N
XLogP6.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.02
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide?
The IUPAC name of 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide (CID 144849968) is 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide.
What is the SMILES notation for 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide?
The canonical SMILES for 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide is CSNC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(Cl)cc(C(F)(F)F)c3)CC2)cc1F.
What is the InChIKey of 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide?
The InChIKey is GJCAXAYPSNEQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF4N2O2S/c1-35-31-24(33)21-11-20(17-2-3-17)23(12-22(21)27)34-14-15-4-6-32(7-5-15)13-16-8-18(25(28,29)30)10-19(26)9-16/h8-12,15,17H,2-7,13-14H2,1H3,(H,31,33).
What are the key properties of 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide?
4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide has a molecular weight of 531.02 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide is sourced from PubChem (CID 144849968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).