N-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]cyclopropane-1-carboxamide

C31H36F3NO2 — CID 143814475

IUPACN-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]cyclopropane-1-carboxamide
SMILESCC(C)Cc1ccc(C2(C(=O)N(C)CC[C@@H](OC3=CC=C(C(F)(F)F)CC3)c3ccccc3)CC2)cc1
InChIInChI=1S/C31H36F3NO2/c1-22(2)21-23-9-11-25(12-10-23)30(18-19-30)29(36)35(3)20-17-28(24-7-5-4-6-8-24)37-27-15-13-26(14-16-27)31(32,33)34/h4-13,15,22,28H,14,16-21H2,1-3H3/t28-/m1/s1
InChIKeyFHBPMYJFJCAULF-MUUNZHRXSA-N
MW511.63 g/mol
LogP7.69
Rot. Bonds10

About N-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]cyclopropane-1-carboxamide

N-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]cyclopropane-1-carboxamide (PubChem CID 143814475) has the molecular formula C31H36F3NO2 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]cyclopropane-1-carboxamide
PubChem CID143814475
Molecular FormulaC31H36F3NO2
Molecular Weight511.63 g/mol
Exact Mass511.27
IUPAC NameN-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]cyclopropane-1-carboxamide
SMILESCC(C)Cc1ccc(C2(C(=O)N(C)CC[C@@H](OC3=CC=C(C(F)(F)F)CC3)c3ccccc3)CC2)cc1
InChIInChI=1S/C31H36F3NO2/c1-22(2)21-23-9-11-25(12-10-23)30(18-19-30)29(36)35(3)20-17-28(24-7-5-4-6-8-24)37-27-15-13-26(14-16-27)31(32,33)34/h4-13,15,22,28H,14,16-21H2,1-3H3/t28-/m1/s1
InChIKeyFHBPMYJFJCAULF-MUUNZHRXSA-N
XLogP7.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5S,6S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(4-fluorophenyl)-1-methylazepan-2-one
CID 44412226
(3R,5S,6S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(4-fluorophenyl)-1,3-dimethylazepan-2-one
CID 44412373
2-(4-Benzyloxy-cyclohexa-1,3-dienyl)-N-methyl-N-phenethyl-acetamide
CID 44356239
2-(4-Fluorophenyl)-1-(2-(4-(trifluoromethyl)phenyl)morpholino)ethanone
CID 56763872
N,N-diethyl-2,2-difluoro-2-[2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-yl]acetamide
CID 134842682
[2-Oxo-1-phenyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethyl] acetate
CID 46086782
3-Methyl-2-phenyl-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]butan-1-one
CID 46100202
[4-[2-[(3-Fluorophenyl)methoxy]ethyl]piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 53150647
4-Phenyl-1-(2-(4-(trifluoromethyl)phenyl)morpholino)butan-1-one
CID 56763877
(1-(4-Fluorophenyl)cyclopropyl)(2-(4-(trifluoromethyl)phenyl)morpholino)methanone
CID 56763895
2-Phenyl-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
CID 132459676
1-[2-[(2-Fluorophenyl)methoxymethyl]morpholin-4-yl]-3-methyl-2-phenylbutan-1-one
CID 132469116

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]cyclopropane-1-carboxamide?
The IUPAC name of N-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]cyclopropane-1-carboxamide (CID 143814475) is N-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]cyclopropane-1-carboxamide is CC(C)Cc1ccc(C2(C(=O)N(C)CC[C@@H](OC3=CC=C(C(F)(F)F)CC3)c3ccccc3)CC2)cc1.
What is the InChIKey of N-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]cyclopropane-1-carboxamide?
The InChIKey is FHBPMYJFJCAULF-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H36F3NO2/c1-22(2)21-23-9-11-25(12-10-23)30(18-19-30)29(36)35(3)20-17-28(24-7-5-4-6-8-24)37-27-15-13-26(14-16-27)31(32,33)34/h4-13,15,22,28H,14,16-21H2,1-3H3/t28-/m1/s1.
What are the key properties of N-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]cyclopropane-1-carboxamide?
N-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]cyclopropane-1-carboxamide has a molecular weight of 511.63 g/mol, XLogP of 7.69, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 143814475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).