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

C30H36F3NO2 — CID 143814458

IUPACN-methyl-2-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]propanamide
SMILESCC(C)Cc1ccc(C(C)C(=O)N(C)CC[C@@H](OC2=CC=C(C(F)(F)F)CC2)c2ccccc2)cc1
InChIInChI=1S/C30H36F3NO2/c1-21(2)20-23-10-12-24(13-11-23)22(3)29(35)34(4)19-18-28(25-8-6-5-7-9-25)36-27-16-14-26(15-17-27)30(31,32)33/h5-14,16,21-22,28H,15,17-20H2,1-4H3/t22?,28-/m1/s1
InChIKeyGVFYIOJWNQAPME-AALRHGRASA-N
MW499.62 g/mol
LogP7.76
Rot. Bonds10

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

N-methyl-2-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]propanamide (PubChem CID 143814458) has the molecular formula C30H36F3NO2 and a molecular weight of 499.62 g/mol. Its IUPAC name is N-methyl-2-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]propanamide.

Molecular Properties

Compound NameN-methyl-2-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]propanamide
PubChem CID143814458
Molecular FormulaC30H36F3NO2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC NameN-methyl-2-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]propanamide
SMILESCC(C)Cc1ccc(C(C)C(=O)N(C)CC[C@@H](OC2=CC=C(C(F)(F)F)CC2)c2ccccc2)cc1
InChIInChI=1S/C30H36F3NO2/c1-21(2)20-23-10-12-24(13-11-23)22(3)29(35)34(4)19-18-28(25-8-6-5-7-9-25)36-27-16-14-26(15-17-27)30(31,32)33/h5-14,16,21-22,28H,15,17-20H2,1-4H3/t22?,28-/m1/s1
InChIKeyGVFYIOJWNQAPME-AALRHGRASA-N
XLogP7.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]propanamide?
The IUPAC name of N-methyl-2-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]propanamide (CID 143814458) is N-methyl-2-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]propanamide.
What is the SMILES notation for N-methyl-2-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]propanamide?
The canonical SMILES for N-methyl-2-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]propanamide is CC(C)Cc1ccc(C(C)C(=O)N(C)CC[C@@H](OC2=CC=C(C(F)(F)F)CC2)c2ccccc2)cc1.
What is the InChIKey of N-methyl-2-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]propanamide?
The InChIKey is GVFYIOJWNQAPME-AALRHGRASA-N. The full InChI is InChI=1S/C30H36F3NO2/c1-21(2)20-23-10-12-24(13-11-23)22(3)29(35)34(4)19-18-28(25-8-6-5-7-9-25)36-27-16-14-26(15-17-27)30(31,32)33/h5-14,16,21-22,28H,15,17-20H2,1-4H3/t22?,28-/m1/s1.
What are the key properties of N-methyl-2-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]propanamide?
N-methyl-2-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]propanamide has a molecular weight of 499.62 g/mol, XLogP of 7.76, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]propanamide is sourced from PubChem (CID 143814458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).