N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pentanamide

C26H27ClF6N2O2 — CID 18391088

IUPACN-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pentanamide
SMILESCCCCC(=O)N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C26H27ClF6N2O2/c1-2-3-4-23(36)34-21-9-10-35(22(15-21)11-16-5-7-20(27)8-6-16)24(37)17-12-18(25(28,29)30)14-19(13-17)26(31,32)33/h5-8,12-14,21-22H,2-4,9-11,15H2,1H3,(H,34,36)/t21-,22+/m0/s1
InChIKeyMNBGITBBMHJALG-FCHUYYIVSA-N
MW548.96 g/mol
LogP6.90
Rot. Bonds7

About N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pentanamide

N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pentanamide (PubChem CID 18391088) has the molecular formula C26H27ClF6N2O2 and a molecular weight of 548.96 g/mol. Its IUPAC name is N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pentanamide.

Molecular Properties

Compound NameN-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pentanamide
PubChem CID18391088
Molecular FormulaC26H27ClF6N2O2
Molecular Weight548.96 g/mol
Exact Mass548.17
IUPAC NameN-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pentanamide
SMILESCCCCC(=O)N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C26H27ClF6N2O2/c1-2-3-4-23(36)34-21-9-10-35(22(15-21)11-16-5-7-20(27)8-6-16)24(37)17-12-18(25(28,29)30)14-19(13-17)26(31,32)33/h5-8,12-14,21-22H,2-4,9-11,15H2,1H3,(H,34,36)/t21-,22+/m0/s1
InChIKeyMNBGITBBMHJALG-FCHUYYIVSA-N
XLogP6.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.96
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pentanamide?
The IUPAC name of N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pentanamide (CID 18391088) is N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pentanamide.
What is the SMILES notation for N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pentanamide?
The canonical SMILES for N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pentanamide is CCCCC(=O)N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1.
What is the InChIKey of N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pentanamide?
The InChIKey is MNBGITBBMHJALG-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H27ClF6N2O2/c1-2-3-4-23(36)34-21-9-10-35(22(15-21)11-16-5-7-20(27)8-6-16)24(37)17-12-18(25(28,29)30)14-19(13-17)26(31,32)33/h5-8,12-14,21-22H,2-4,9-11,15H2,1H3,(H,34,36)/t21-,22+/m0/s1.
What are the key properties of N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pentanamide?
N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pentanamide has a molecular weight of 548.96 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]pentanamide is sourced from PubChem (CID 18391088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).