methyl (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]pentanoate

C33H37F3O3 — CID 143789301

IUPACmethyl (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]pentanoate
SMILESCC[C@H](CC(=O)OC)c1cccc(OCc2ccc(-c3cc(C(F)F)ccc3F)c([C@@H]3CCCC3(C)C)c2)c1
InChIInChI=1S/C33H37F3O3/c1-5-22(19-31(37)38-4)23-8-6-9-25(17-23)39-20-21-11-13-26(27(16-21)29-10-7-15-33(29,2)3)28-18-24(32(35)36)12-14-30(28)34/h6,8-9,11-14,16-18,22,29,32H,5,7,10,15,19-20H2,1-4H3/t22-,29+/m1/s1
InChIKeyCCPHZEYUQYTEQW-MNNSJKJDSA-N
MW538.65 g/mol
LogP9.36
Rot. Bonds10

About methyl (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]pentanoate

methyl (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]pentanoate (PubChem CID 143789301) has the molecular formula C33H37F3O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is methyl (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]pentanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]pentanoate
PubChem CID143789301
Molecular FormulaC33H37F3O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC Namemethyl (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]pentanoate
SMILESCC[C@H](CC(=O)OC)c1cccc(OCc2ccc(-c3cc(C(F)F)ccc3F)c([C@@H]3CCCC3(C)C)c2)c1
InChIInChI=1S/C33H37F3O3/c1-5-22(19-31(37)38-4)23-8-6-9-25(17-23)39-20-21-11-13-26(27(16-21)29-10-7-15-33(29,2)3)28-18-24(32(35)36)12-14-30(28)34/h6,8-9,11-14,16-18,22,29,32H,5,7,10,15,19-20H2,1-4H3/t22-,29+/m1/s1
InChIKeyCCPHZEYUQYTEQW-MNNSJKJDSA-N
XLogP9.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid
CID 153244025
cyclopropane;3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methoxy]phenyl]propanoic acid;ethane
CID 143789229
methyl (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(5,5-dimethylcyclopenten-1-yl)phenyl]methoxy]phenyl]hexanoate
CID 71018621
methyl (3R)-3-[3-[[4-(3-cyclopropyloxyphenyl)-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]butanoate
CID 143789439
(3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-4-methylhexanoic acid
CID 71018765
(2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid
CID 68731824
3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid
CID 76598846
(3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-3-(1-methylcyclopropyl)propanoic acid
CID 67428647
(4S)-4-cyclobutyl-4-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]but-1-en-2-ol
CID 89193073
methyl (3S)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 160918371
[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methanol;ethane
CID 143977587
3-cyclopropyl-3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 76598988

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]pentanoate?
The IUPAC name of methyl (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]pentanoate (CID 143789301) is methyl (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]pentanoate.
What is the SMILES notation for methyl (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]pentanoate?
The canonical SMILES for methyl (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]pentanoate is CC[C@H](CC(=O)OC)c1cccc(OCc2ccc(-c3cc(C(F)F)ccc3F)c([C@@H]3CCCC3(C)C)c2)c1.
What is the InChIKey of methyl (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]pentanoate?
The InChIKey is CCPHZEYUQYTEQW-MNNSJKJDSA-N. The full InChI is InChI=1S/C33H37F3O3/c1-5-22(19-31(37)38-4)23-8-6-9-25(17-23)39-20-21-11-13-26(27(16-21)29-10-7-15-33(29,2)3)28-18-24(32(35)36)12-14-30(28)34/h6,8-9,11-14,16-18,22,29,32H,5,7,10,15,19-20H2,1-4H3/t22-,29+/m1/s1.
What are the key properties of methyl (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]pentanoate?
methyl (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]pentanoate has a molecular weight of 538.65 g/mol, XLogP of 9.36, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]pentanoate is sourced from PubChem (CID 143789301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).