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

C34H36F4O3 — CID 67428647

IUPAC(3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-3-(1-methylcyclopropyl)propanoic acid
SMILESCC1(C)CCC[C@H]1c1cc(COc2cccc([C@@H](CC(=O)O)C3(C)CC3)c2F)ccc1-c1cc(C(F)F)ccc1F
InChIInChI=1S/C34H36F4O3/c1-33(2)13-5-7-26(33)24-16-20(9-11-22(24)25-17-21(32(37)38)10-12-28(25)35)19-41-29-8-4-6-23(31(29)36)27(18-30(39)40)34(3)14-15-34/h4,6,8-12,16-17,26-27,32H,5,7,13-15,18-19H2,1-3H3,(H,39,40)/t26-,27+/m0/s1
InChIKeyGANLVTIVVRUTAB-RRPNLBNLSA-N
MW568.65 g/mol
LogP9.80
Rot. Bonds10

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

(3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-3-(1-methylcyclopropyl)propanoic acid (PubChem CID 67428647) has the molecular formula C34H36F4O3 and a molecular weight of 568.65 g/mol. Its IUPAC name is (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-3-(1-methylcyclopropyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-3-(1-methylcyclopropyl)propanoic acid
PubChem CID67428647
Molecular FormulaC34H36F4O3
Molecular Weight568.65 g/mol
Exact Mass568.26
IUPAC Name(3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-3-(1-methylcyclopropyl)propanoic acid
SMILESCC1(C)CCC[C@H]1c1cc(COc2cccc([C@@H](CC(=O)O)C3(C)CC3)c2F)ccc1-c1cc(C(F)F)ccc1F
InChIInChI=1S/C34H36F4O3/c1-33(2)13-5-7-26(33)24-16-20(9-11-22(24)25-17-21(32(37)38)10-12-28(25)35)19-41-29-8-4-6-23(31(29)36)27(18-30(39)40)34(3)14-15-34/h4,6,8-12,16-17,26-27,32H,5,7,13-15,18-19H2,1-3H3,(H,39,40)/t26-,27+/m0/s1
InChIKeyGANLVTIVVRUTAB-RRPNLBNLSA-N
XLogP9.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 59.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-3-(1-methylcyclopropyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-3-(1-methylcyclopropyl)propanoic acid?
The IUPAC name of (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-3-(1-methylcyclopropyl)propanoic acid (CID 67428647) is (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-3-(1-methylcyclopropyl)propanoic acid.
What is the SMILES notation for (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-3-(1-methylcyclopropyl)propanoic acid?
The canonical SMILES for (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-3-(1-methylcyclopropyl)propanoic acid is CC1(C)CCC[C@H]1c1cc(COc2cccc([C@@H](CC(=O)O)C3(C)CC3)c2F)ccc1-c1cc(C(F)F)ccc1F.
What is the InChIKey of (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-3-(1-methylcyclopropyl)propanoic acid?
The InChIKey is GANLVTIVVRUTAB-RRPNLBNLSA-N. The full InChI is InChI=1S/C34H36F4O3/c1-33(2)13-5-7-26(33)24-16-20(9-11-22(24)25-17-21(32(37)38)10-12-28(25)35)19-41-29-8-4-6-23(31(29)36)27(18-30(39)40)34(3)14-15-34/h4,6,8-12,16-17,26-27,32H,5,7,13-15,18-19H2,1-3H3,(H,39,40)/t26-,27+/m0/s1.
What are the key properties of (3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-3-(1-methylcyclopropyl)propanoic acid?
(3S)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-3-(1-methylcyclopropyl)propanoic acid has a molecular weight of 568.65 g/mol, XLogP of 9.80, 10 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-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]-2-fluorophenyl]-3-(1-methylcyclopropyl)propanoic acid is sourced from PubChem (CID 67428647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).