1-[3-ethyl-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone

C30H38F3NO4 — CID 142074562

IUPAC1-[3-ethyl-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone
SMILESCCC1(C)CN(C(=O)COCc2ccccc2)CC1c1ccc(OC)c(OC2CCC(C(F)(F)F)CC2)c1
InChIInChI=1S/C30H38F3NO4/c1-4-29(2)20-34(28(35)19-37-18-21-8-6-5-7-9-21)17-25(29)22-10-15-26(36-3)27(16-22)38-24-13-11-23(12-14-24)30(31,32)33/h5-10,15-16,23-25H,4,11-14,17-20H2,1-3H3
InChIKeyIUYGJBQOEQIPRC-UHFFFAOYSA-N
MW533.63 g/mol
LogP6.75
Rot. Bonds9

About 1-[3-ethyl-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone

1-[3-ethyl-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone (PubChem CID 142074562) has the molecular formula C30H38F3NO4 and a molecular weight of 533.63 g/mol. Its IUPAC name is 1-[3-ethyl-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[3-ethyl-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone
PubChem CID142074562
Molecular FormulaC30H38F3NO4
Molecular Weight533.63 g/mol
Exact Mass533.28
IUPAC Name1-[3-ethyl-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone
SMILESCCC1(C)CN(C(=O)COCc2ccccc2)CC1c1ccc(OC)c(OC2CCC(C(F)(F)F)CC2)c1
InChIInChI=1S/C30H38F3NO4/c1-4-29(2)20-34(28(35)19-37-18-21-8-6-5-7-9-21)17-25(29)22-10-15-26(36-3)27(16-22)38-24-13-11-23(12-14-24)30(31,32)33/h5-10,15-16,23-25H,4,11-14,17-20H2,1-3H3
InChIKeyIUYGJBQOEQIPRC-UHFFFAOYSA-N
XLogP6.75
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4S)-4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 10174888
1-[4-[3-(6-bicyclo[3.1.0]hexanylmethoxy)-4-methoxyphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 142074515
2-hydroxy-1-[3-(1-hydroxyethyl)-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]ethanone
CID 22246547
1-[(3S,4R)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 10343150
1-[4-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 69419905
1-[4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone
CID 69415203
1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 72854004
methyl (3S)-3-(benzamidomethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate
CID 59885508
benzyl N-[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22096400
methyl (3R,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate;methyl (3R,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate;methyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxy-2-phenylethyl]-3-methylpyrrolidine-1-carboxylate;bis(methyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate)
CID 162224011
1-[4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methylphenyl]-3-ethyl-3-methylpyrrolidin-1-yl]-3-hydroxypropan-1-one
CID 142074422
methyl 4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-(2-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate
CID 70159172

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[3-ethyl-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone (CID 142074562) is 1-[3-ethyl-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[3-ethyl-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[3-ethyl-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone is CCC1(C)CN(C(=O)COCc2ccccc2)CC1c1ccc(OC)c(OC2CCC(C(F)(F)F)CC2)c1.
What is the InChIKey of 1-[3-ethyl-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone?
The InChIKey is IUYGJBQOEQIPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3NO4/c1-4-29(2)20-34(28(35)19-37-18-21-8-6-5-7-9-21)17-25(29)22-10-15-26(36-3)27(16-22)38-24-13-11-23(12-14-24)30(31,32)33/h5-10,15-16,23-25H,4,11-14,17-20H2,1-3H3.
What are the key properties of 1-[3-ethyl-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone?
1-[3-ethyl-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 533.63 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 142074562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).