3-[3-(trifluoromethyl)phenyl]propyl N-[3-[6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate

C34H35F6NO2 — CID 91132880

IUPAC3-[3-(trifluoromethyl)phenyl]propyl N-[3-[6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate
SMILESCC1C=CC(C(F)(F)F)=CC1CCCN(C(=O)OCCCc1cccc(C(F)(F)F)c1)C(C)c1cccc2ccccc12
InChIInChI=1S/C34H35F6NO2/c1-23-17-18-29(34(38,39)40)22-27(23)13-7-19-41(24(2)30-16-6-12-26-11-3-4-15-31(26)30)32(42)43-20-8-10-25-9-5-14-28(21-25)33(35,36)37/h3-6,9,11-12,14-18,21-24,27H,7-8,10,13,19-20H2,1-2H3
InChIKeyDXOOHMRUJXDHPM-UHFFFAOYSA-N
MW603.65 g/mol
LogP10.08
Rot. Bonds10

About 3-[3-(trifluoromethyl)phenyl]propyl N-[3-[6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate

3-[3-(trifluoromethyl)phenyl]propyl N-[3-[6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate (PubChem CID 91132880) has the molecular formula C34H35F6NO2 and a molecular weight of 603.65 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]propyl N-[3-[6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]propyl N-[3-[6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate
PubChem CID91132880
Molecular FormulaC34H35F6NO2
Molecular Weight603.65 g/mol
Exact Mass603.26
IUPAC Name3-[3-(trifluoromethyl)phenyl]propyl N-[3-[6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate
SMILESCC1C=CC(C(F)(F)F)=CC1CCCN(C(=O)OCCCc1cccc(C(F)(F)F)c1)C(C)c1cccc2ccccc12
InChIInChI=1S/C34H35F6NO2/c1-23-17-18-29(34(38,39)40)22-27(23)13-7-19-41(24(2)30-16-6-12-26-11-3-4-15-31(26)30)32(42)43-20-8-10-25-9-5-14-28(21-25)33(35,36)37/h3-6,9,11-12,14-18,21-24,27H,7-8,10,13,19-20H2,1-2H3
InChIKeyDXOOHMRUJXDHPM-UHFFFAOYSA-N
XLogP10.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.65
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3-(trifluoromethyl)phenyl]propyl N-[3-[6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate with MolForge

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Related Compounds

N-[(1R)-1-naphthalen-1-ylethyl]-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 46234196
N-(1-naphthalen-1-ylethyl)-N-[3-[3-(trifluoromethyl)phenyl]propyl]thiohydroxylamine
CID 174834815
tert-butyl N-[3-(3-methylphenyl)propyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 58351223
tert-butyl N-[3-fluoro-3-[3-(trifluoromethyl)phenyl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate
CID 123543585
N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-imine
CID 58915478
3-[benzyl(1-naphthalen-1-ylethyl)amino]-1-[3-(trifluoromethyl)phenyl]propan-1-one
CID 71134261
2-iodo-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 24854936
(1R)-1-naphthalen-1-ylethanamine;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-imine;3-[3-(trifluoromethyl)phenyl]propanal
CID 158763688
N-(naphthalen-1-ylmethyl)-N-phosphanyl-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 123366588
1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethyl 4-methyl-2-[[2-[tris[2-[[4-methyl-1-[1-[3-(3-methylphenyl)propyl-[(1R)-1-naphthalen-1-ylethyl]carbamoyl]oxyethoxy]-1-oxopentan-2-yl]amino]-2-oxoethoxy]methoxy]acetyl]amino]pentanoate
CID 147188461
2-(2-aminoethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 79463391
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 177277451

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]propyl N-[3-[6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]propyl N-[3-[6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate (CID 91132880) is 3-[3-(trifluoromethyl)phenyl]propyl N-[3-[6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]propyl N-[3-[6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]propyl N-[3-[6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate is CC1C=CC(C(F)(F)F)=CC1CCCN(C(=O)OCCCc1cccc(C(F)(F)F)c1)C(C)c1cccc2ccccc12.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]propyl N-[3-[6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate?
The InChIKey is DXOOHMRUJXDHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F6NO2/c1-23-17-18-29(34(38,39)40)22-27(23)13-7-19-41(24(2)30-16-6-12-26-11-3-4-15-31(26)30)32(42)43-20-8-10-25-9-5-14-28(21-25)33(35,36)37/h3-6,9,11-12,14-18,21-24,27H,7-8,10,13,19-20H2,1-2H3.
What are the key properties of 3-[3-(trifluoromethyl)phenyl]propyl N-[3-[6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate?
3-[3-(trifluoromethyl)phenyl]propyl N-[3-[6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate has a molecular weight of 603.65 g/mol, XLogP of 10.08, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]propyl N-[3-[6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate is sourced from PubChem (CID 91132880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).