N-[2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide

C27H31F6N3O — CID 54222222

IUPACN-[2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCC(c1ccccc1)N1CCC(N2CCCCC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H31F6N3O/c28-26(29,30)21-15-20(16-22(17-21)27(31,32)33)25(37)34-18-24(19-7-3-1-4-8-19)36-13-9-23(10-14-36)35-11-5-2-6-12-35/h1,3-4,7-8,15-17,23-24H,2,5-6,9-14,18H2,(H,34,37)
InChIKeyQDKCXTFDHZYGFW-UHFFFAOYSA-N
MW527.55 g/mol
LogP6.15
Rot. Bonds6

About N-[2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide

N-[2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 54222222) has the molecular formula C27H31F6N3O and a molecular weight of 527.55 g/mol. Its IUPAC name is N-[2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID54222222
Molecular FormulaC27H31F6N3O
Molecular Weight527.55 g/mol
Exact Mass527.24
IUPAC NameN-[2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCC(c1ccccc1)N1CCC(N2CCCCC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H31F6N3O/c28-26(29,30)21-15-20(16-22(17-21)27(31,32)33)25(37)34-18-24(19-7-3-1-4-8-19)36-13-9-23(10-14-36)35-11-5-2-6-12-35/h1,3-4,7-8,15-17,23-24H,2,5-6,9-14,18H2,(H,34,37)
InChIKeyQDKCXTFDHZYGFW-UHFFFAOYSA-N
XLogP6.15
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.55
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3,5-bis(trifluoromethyl)benzamide
CID 4841220
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea
CID 21256622
3,4-difluoro-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 51710589
3-methyl-N-(2-phenyl-2-piperidin-1-ylethyl)benzamide
CID 45155327
N-[(2R)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 35180369
3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 44547429
3,4-dimethoxy-N-(2-phenyl-2-piperidin-1-ylethyl)benzamide
CID 110357424
N-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-2-(ethylamino)pyrimidine-5-carboxamide
CID 97148333
2,6-difluoro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 51931088
4-(phenylcarbamoylamino)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
CID 55436420
4-[3,5-bis(trifluoromethyl)phenyl]-1-(4-cyclohexylpiperazin-1-yl)-1-phenylbutan-2-one
CID 59966198
2,2-difluoro-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 103514779

Frequently Asked Questions

What is the IUPAC name of N-[2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 54222222) is N-[2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide is O=C(NCC(c1ccccc1)N1CCC(N2CCCCC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is QDKCXTFDHZYGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6N3O/c28-26(29,30)21-15-20(16-22(17-21)27(31,32)33)25(37)34-18-24(19-7-3-1-4-8-19)36-13-9-23(10-14-36)35-11-5-2-6-12-35/h1,3-4,7-8,15-17,23-24H,2,5-6,9-14,18H2,(H,34,37).
What are the key properties of N-[2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
N-[2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 527.55 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 54222222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).