N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidine-4-carboxamide

C29H36F3N3O4 — CID 42694895

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(C3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1OC
InChIInChI=1S/C29H36F3N3O4/c1-38-25-8-3-20(19-26(25)39-2)9-14-33-27(36)21-10-15-34(16-11-21)24-12-17-35(18-13-24)28(37)22-4-6-23(7-5-22)29(30,31)32/h3-8,19,21,24H,9-18H2,1-2H3,(H,33,36)
InChIKeyGCCBHUZEPBQVAO-UHFFFAOYSA-N
MW547.62 g/mol
LogP4.40
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidine-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidine-4-carboxamide (PubChem CID 42694895) has the molecular formula C29H36F3N3O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidine-4-carboxamide
PubChem CID42694895
Molecular FormulaC29H36F3N3O4
Molecular Weight547.62 g/mol
Exact Mass547.27
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(C3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1OC
InChIInChI=1S/C29H36F3N3O4/c1-38-25-8-3-20(19-26(25)39-2)9-14-33-27(36)21-10-15-34(16-11-21)24-12-17-35(18-13-24)28(37)22-4-6-23(7-5-22)29(30,31)32/h3-8,19,21,24H,9-18H2,1-2H3,(H,33,36)
InChIKeyGCCBHUZEPBQVAO-UHFFFAOYSA-N
XLogP4.40
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxybenzoyl)piperidin-4-yl]piperidine-4-carboxamide
CID 42694886
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxybenzoyl)piperidine-4-carboxamide
CID 2920925
1-benzoyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 110298322
1-acetyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 6465009
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 18190934
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]piperidine-4-carboxamide
CID 42881854
N-[2-(dimethylamino)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 86915487
N-ethyl-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 51309590
N-[2-(3-methoxyphenoxy)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 46451115
N-(3-hydroxypropyl)-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 78854527
N-[2-(diethylamino)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 55486323
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145625

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidine-4-carboxamide (CID 42694895) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidine-4-carboxamide is COc1ccc(CCNC(=O)C2CCN(C3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidine-4-carboxamide?
The InChIKey is GCCBHUZEPBQVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O4/c1-38-25-8-3-20(19-26(25)39-2)9-14-33-27(36)21-10-15-34(16-11-21)24-12-17-35(18-13-24)28(37)22-4-6-23(7-5-22)29(30,31)32/h3-8,19,21,24H,9-18H2,1-2H3,(H,33,36).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidine-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidine-4-carboxamide has a molecular weight of 547.62 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 42694895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).