N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(1-hydroxy-3-methylsulfanylpropyl)piperidine-2-carboxamide

C23H26ClF3N2O3S — CID 137454143

IUPACN-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(1-hydroxy-3-methylsulfanylpropyl)piperidine-2-carboxamide
SMILESCSCCC(O)N1CCCCC1C(=O)Nc1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H26ClF3N2O3S/c1-33-13-11-21(30)29-12-5-4-7-19(29)22(31)28-15-9-10-16(18(24)14-15)17-6-2-3-8-20(17)32-23(25,26)27/h2-3,6,8-10,14,19,21,30H,4-5,7,11-13H2,1H3,(H,28,31)
InChIKeyUTVJWOSTVWSVKC-UHFFFAOYSA-N
MW502.99 g/mol
LogP5.77
Rot. Bonds8

About N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(1-hydroxy-3-methylsulfanylpropyl)piperidine-2-carboxamide

N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(1-hydroxy-3-methylsulfanylpropyl)piperidine-2-carboxamide (PubChem CID 137454143) has the molecular formula C23H26ClF3N2O3S and a molecular weight of 502.99 g/mol. Its IUPAC name is N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(1-hydroxy-3-methylsulfanylpropyl)piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(1-hydroxy-3-methylsulfanylpropyl)piperidine-2-carboxamide
PubChem CID137454143
Molecular FormulaC23H26ClF3N2O3S
Molecular Weight502.99 g/mol
Exact Mass502.13
IUPAC NameN-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(1-hydroxy-3-methylsulfanylpropyl)piperidine-2-carboxamide
SMILESCSCCC(O)N1CCCCC1C(=O)Nc1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H26ClF3N2O3S/c1-33-13-11-21(30)29-12-5-4-7-19(29)22(31)28-15-9-10-16(18(24)14-15)17-6-2-3-8-20(17)32-23(25,26)27/h2-3,6,8-10,14,19,21,30H,4-5,7,11-13H2,1H3,(H,28,31)
InChIKeyUTVJWOSTVWSVKC-UHFFFAOYSA-N
XLogP5.77
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.99
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(1-hydroxy-3-methylsulfanylpropyl)piperidine-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(1-hydroxy-3-methylsulfanylpropyl)piperidine-2-carboxamide (CID 137454143) is N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(1-hydroxy-3-methylsulfanylpropyl)piperidine-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(1-hydroxy-3-methylsulfanylpropyl)piperidine-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(1-hydroxy-3-methylsulfanylpropyl)piperidine-2-carboxamide is CSCCC(O)N1CCCCC1C(=O)Nc1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(1-hydroxy-3-methylsulfanylpropyl)piperidine-2-carboxamide?
The InChIKey is UTVJWOSTVWSVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N2O3S/c1-33-13-11-21(30)29-12-5-4-7-19(29)22(31)28-15-9-10-16(18(24)14-15)17-6-2-3-8-20(17)32-23(25,26)27/h2-3,6,8-10,14,19,21,30H,4-5,7,11-13H2,1H3,(H,28,31).
What are the key properties of N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(1-hydroxy-3-methylsulfanylpropyl)piperidine-2-carboxamide?
N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(1-hydroxy-3-methylsulfanylpropyl)piperidine-2-carboxamide has a molecular weight of 502.99 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(1-hydroxy-3-methylsulfanylpropyl)piperidine-2-carboxamide is sourced from PubChem (CID 137454143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).