(3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-4-methylhexanoic acid

C34H38F4O3 — CID 71018765

IUPAC(3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-4-methylhexanoic acid
SMILESCCC(C)[C@H](CC(=O)O)c1cccc(OCc2ccc(-c3cc(C(F)F)ccc3F)c([C@H]3CCCC3(C)C)c2)c1F
InChIInChI=1S/C34H38F4O3/c1-5-20(2)25(18-31(39)40)24-8-6-10-30(32(24)36)41-19-21-11-13-23(26(16-21)28-9-7-15-34(28,3)4)27-17-22(33(37)38)12-14-29(27)35/h6,8,10-14,16-17,20,25,28,33H,5,7,9,15,18-19H2,1-4H3,(H,39,40)/t20?,25-,28+/m0/s1
InChIKeyBJLZBRSWHDXPQE-SXQPPLRNSA-N
MW570.67 g/mol
LogP10.05
Rot. Bonds11

About (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-4-methylhexanoic acid

(3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-4-methylhexanoic acid (PubChem CID 71018765) has the molecular formula C34H38F4O3 and a molecular weight of 570.67 g/mol. Its IUPAC name is (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-4-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-4-methylhexanoic acid
PubChem CID71018765
Molecular FormulaC34H38F4O3
Molecular Weight570.67 g/mol
Exact Mass570.28
IUPAC Name(3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-4-methylhexanoic acid
SMILESCCC(C)[C@H](CC(=O)O)c1cccc(OCc2ccc(-c3cc(C(F)F)ccc3F)c([C@H]3CCCC3(C)C)c2)c1F
InChIInChI=1S/C34H38F4O3/c1-5-20(2)25(18-31(39)40)24-8-6-10-30(32(24)36)41-19-21-11-13-23(26(16-21)28-9-7-15-34(28,3)4)27-17-22(33(37)38)12-14-29(27)35/h6,8,10-14,16-17,20,25,28,33H,5,7,9,15,18-19H2,1-4H3,(H,39,40)/t20?,25-,28+/m0/s1
InChIKeyBJLZBRSWHDXPQE-SXQPPLRNSA-N
XLogP10.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 510.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-4-methylhexanoic acid?
The IUPAC name of (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-4-methylhexanoic acid (CID 71018765) is (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-4-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-4-methylhexanoic acid?
The canonical SMILES for (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-4-methylhexanoic acid is CCC(C)[C@H](CC(=O)O)c1cccc(OCc2ccc(-c3cc(C(F)F)ccc3F)c([C@H]3CCCC3(C)C)c2)c1F.
What is the InChIKey of (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-4-methylhexanoic acid?
The InChIKey is BJLZBRSWHDXPQE-SXQPPLRNSA-N. The full InChI is InChI=1S/C34H38F4O3/c1-5-20(2)25(18-31(39)40)24-8-6-10-30(32(24)36)41-19-21-11-13-23(26(16-21)28-9-7-15-34(28,3)4)27-17-22(33(37)38)12-14-29(27)35/h6,8,10-14,16-17,20,25,28,33H,5,7,9,15,18-19H2,1-4H3,(H,39,40)/t20?,25-,28+/m0/s1.
What are the key properties of (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-4-methylhexanoic acid?
(3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-4-methylhexanoic acid has a molecular weight of 570.67 g/mol, XLogP of 10.05, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-4-methylhexanoic acid is sourced from PubChem (CID 71018765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).