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

C23H21ClF6N2O2 — CID 18391059

IUPACN-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide
SMILESCC(=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/C23H21ClF6N2O2/c1-13(33)31-19-6-7-32(20(12-19)8-14-2-4-18(24)5-3-14)21(34)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h2-5,9-11,19-20H,6-8,12H2,1H3,(H,31,33)/t19-,20+/m0/s1
InChIKeyZFHJGWHQTOEDEC-VQTJNVASSA-N
MW506.87 g/mol
LogP5.73
Rot. Bonds4

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

N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide (PubChem CID 18391059) has the molecular formula C23H21ClF6N2O2 and a molecular weight of 506.87 g/mol. Its IUPAC name is N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide
PubChem CID18391059
Molecular FormulaC23H21ClF6N2O2
Molecular Weight506.87 g/mol
Exact Mass506.12
IUPAC NameN-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide
SMILESCC(=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/C23H21ClF6N2O2/c1-13(33)31-19-6-7-32(20(12-19)8-14-2-4-18(24)5-3-14)21(34)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h2-5,9-11,19-20H,6-8,12H2,1H3,(H,31,33)/t19-,20+/m0/s1
InChIKeyZFHJGWHQTOEDEC-VQTJNVASSA-N
XLogP5.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.87
LogP ≤ 55.73
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]acetamide?
The IUPAC name of N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide (CID 18391059) is N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide is CC(=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]acetamide?
The InChIKey is ZFHJGWHQTOEDEC-VQTJNVASSA-N. The full InChI is InChI=1S/C23H21ClF6N2O2/c1-13(33)31-19-6-7-32(20(12-19)8-14-2-4-18(24)5-3-14)21(34)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h2-5,9-11,19-20H,6-8,12H2,1H3,(H,31,33)/t19-,20+/m0/s1.
What are the key properties of N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide?
N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide has a molecular weight of 506.87 g/mol, XLogP of 5.73, 4 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]acetamide is sourced from PubChem (CID 18391059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).