N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide

C21H16ClF9N2O2 — CID 23072101

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H16ClF9N2O2/c22-16-2-1-11(10-15(16)21(29,30)31)18(35)3-5-33(6-4-18)17(34)32-14-8-12(19(23,24)25)7-13(9-14)20(26,27)28/h1-2,7-10,35H,3-6H2,(H,32,34)
InChIKeyXQQAVMNQRITCMB-UHFFFAOYSA-N
MW534.81 g/mol
LogP6.91
Rot. Bonds2

About N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide (PubChem CID 23072101) has the molecular formula C21H16ClF9N2O2 and a molecular weight of 534.81 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide
PubChem CID23072101
Molecular FormulaC21H16ClF9N2O2
Molecular Weight534.81 g/mol
Exact Mass534.08
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H16ClF9N2O2/c22-16-2-1-11(10-15(16)21(29,30)31)18(35)3-5-33(6-4-18)17(34)32-14-8-12(19(23,24)25)7-13(9-14)20(26,27)28/h1-2,7-10,35H,3-6H2,(H,32,34)
InChIKeyXQQAVMNQRITCMB-UHFFFAOYSA-N
XLogP6.91
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.81
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]amino]indazole-1-carboxylic acid
CID 23149915
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 4991432
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-ethylpiperidin-4-ol
CID 11716504
1-[4-chloro-3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 19261885
N-(3-chloro-5-fluorophenyl)-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide
CID 23072136
N-[3,5-bis(trifluoromethyl)phenyl]-4-(cyclopentylmethyl)-4-hydroxypiperidine-1-carboxamide
CID 23071993
4-(2-ethylbutyl)-N-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 155322897
4-(4-bromophenyl)-N-(3-chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carboxamide
CID 23072100
N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide
CID 59013796
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one
CID 90667461
3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propanenitrile
CID 164667372
4-(3,4-dichlorophenyl)-4-hydroxy-N-(1H-indazol-3-yl)piperidine-1-carboxamide
CID 11774091

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide (CID 23072101) is N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide?
The InChIKey is XQQAVMNQRITCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF9N2O2/c22-16-2-1-11(10-15(16)21(29,30)31)18(35)3-5-33(6-4-18)17(34)32-14-8-12(19(23,24)25)7-13(9-14)20(26,27)28/h1-2,7-10,35H,3-6H2,(H,32,34).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide has a molecular weight of 534.81 g/mol, XLogP of 6.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide is sourced from PubChem (CID 23072101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).