N-[(3R,4S)-1-acetyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-ethyl-3,5-bis(trifluoromethyl)benzamide

C24H22Cl2F6N2O2 — CID 91416975

IUPACN-[(3R,4S)-1-acetyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-ethyl-3,5-bis(trifluoromethyl)benzamide
SMILESCCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCN(C(C)=O)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H22Cl2F6N2O2/c1-3-34(22(36)15-8-16(23(27,28)29)11-17(9-15)24(30,31)32)21-6-7-33(13(2)35)12-18(21)14-4-5-19(25)20(26)10-14/h4-5,8-11,18,21H,3,6-7,12H2,1-2H3/t18-,21-/m0/s1
InChIKeyIBELWHMLOABFOY-RXVVDRJESA-N
MW555.35 g/mol
LogP6.90
Rot. Bonds4

About N-[(3R,4S)-1-acetyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-ethyl-3,5-bis(trifluoromethyl)benzamide

N-[(3R,4S)-1-acetyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-ethyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 91416975) has the molecular formula C24H22Cl2F6N2O2 and a molecular weight of 555.35 g/mol. Its IUPAC name is N-[(3R,4S)-1-acetyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-ethyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-acetyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-ethyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID91416975
Molecular FormulaC24H22Cl2F6N2O2
Molecular Weight555.35 g/mol
Exact Mass554.10
IUPAC NameN-[(3R,4S)-1-acetyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-ethyl-3,5-bis(trifluoromethyl)benzamide
SMILESCCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCN(C(C)=O)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H22Cl2F6N2O2/c1-3-34(22(36)15-8-16(23(27,28)29)11-17(9-15)24(30,31)32)21-6-7-33(13(2)35)12-18(21)14-4-5-19(25)20(26)10-14/h4-5,8-11,18,21H,3,6-7,12H2,1-2H3/t18-,21-/m0/s1
InChIKeyIBELWHMLOABFOY-RXVVDRJESA-N
XLogP6.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.35
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-acetyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-ethyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(3R,4S)-1-acetyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-ethyl-3,5-bis(trifluoromethyl)benzamide (CID 91416975) is N-[(3R,4S)-1-acetyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-ethyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3R,4S)-1-acetyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-ethyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3R,4S)-1-acetyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-ethyl-3,5-bis(trifluoromethyl)benzamide is CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCN(C(C)=O)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3R,4S)-1-acetyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-ethyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is IBELWHMLOABFOY-RXVVDRJESA-N. The full InChI is InChI=1S/C24H22Cl2F6N2O2/c1-3-34(22(36)15-8-16(23(27,28)29)11-17(9-15)24(30,31)32)21-6-7-33(13(2)35)12-18(21)14-4-5-19(25)20(26)10-14/h4-5,8-11,18,21H,3,6-7,12H2,1-2H3/t18-,21-/m0/s1.
What are the key properties of N-[(3R,4S)-1-acetyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-ethyl-3,5-bis(trifluoromethyl)benzamide?
N-[(3R,4S)-1-acetyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-ethyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 555.35 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-acetyl-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-ethyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 91416975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).