trans-(1R,3R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-fluorocyclohexane-1-carboxamide;hydrochloride

C20H19Cl2F4NO2 — CID 158244045

IUPACtrans-(1R,3R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-fluorocyclohexane-1-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1)[C@@H]1CCC[C@@H](F)C1
InChIInChI=1S/C20H18ClF4NO2.ClH/c21-17-11-14(26-19(27)12-4-3-5-13(22)10-12)8-9-15(17)16-6-1-2-7-18(16)28-20(23,24)25;/h1-2,6-9,11-13H,3-5,10H2,(H,26,27);1H/t12-,13-;/m1./s1
InChIKeyREYJIWRHTCXTBG-OJERSXHUSA-N
MW452.28 g/mol
LogP6.79
Rot. Bonds4

About trans-(1R,3R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-fluorocyclohexane-1-carboxamide;hydrochloride

trans-(1R,3R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-fluorocyclohexane-1-carboxamide;hydrochloride (PubChem CID 158244045) has the molecular formula C20H19Cl2F4NO2 and a molecular weight of 452.28 g/mol. Its IUPAC name is trans-(1R,3R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-fluorocyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Nametrans-(1R,3R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-fluorocyclohexane-1-carboxamide;hydrochloride
PubChem CID158244045
Molecular FormulaC20H19Cl2F4NO2
Molecular Weight452.28 g/mol
Exact Mass451.07
IUPAC Nametrans-(1R,3R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-fluorocyclohexane-1-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1)[C@@H]1CCC[C@@H](F)C1
InChIInChI=1S/C20H18ClF4NO2.ClH/c21-17-11-14(26-19(27)12-4-3-5-13(22)10-12)8-9-15(17)16-6-1-2-7-18(16)28-20(23,24)25;/h1-2,6-9,11-13H,3-5,10H2,(H,26,27);1H/t12-,13-;/m1./s1
InChIKeyREYJIWRHTCXTBG-OJERSXHUSA-N
XLogP6.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.28
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-fluorocyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of trans-(1R,3R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-fluorocyclohexane-1-carboxamide;hydrochloride (CID 158244045) is trans-(1R,3R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-fluorocyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for trans-(1R,3R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-fluorocyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for trans-(1R,3R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-fluorocyclohexane-1-carboxamide;hydrochloride is Cl.O=C(Nc1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1)[C@@H]1CCC[C@@H](F)C1.
What is the InChIKey of trans-(1R,3R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-fluorocyclohexane-1-carboxamide;hydrochloride?
The InChIKey is REYJIWRHTCXTBG-OJERSXHUSA-N. The full InChI is InChI=1S/C20H18ClF4NO2.ClH/c21-17-11-14(26-19(27)12-4-3-5-13(22)10-12)8-9-15(17)16-6-1-2-7-18(16)28-20(23,24)25;/h1-2,6-9,11-13H,3-5,10H2,(H,26,27);1H/t12-,13-;/m1./s1.
What are the key properties of trans-(1R,3R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-fluorocyclohexane-1-carboxamide;hydrochloride?
trans-(1R,3R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-fluorocyclohexane-1-carboxamide;hydrochloride has a molecular weight of 452.28 g/mol, XLogP of 6.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-fluorocyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 158244045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).