(3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid

C27H31F3N2O4 — CID 42612967

IUPAC(3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid
SMILESCN[C@H](CC(=O)O)C(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)ccc21
InChIInChI=1S/C27H31F3N2O4/c1-31-23(15-25(33)34)26(35)32-12-11-19-14-20(8-10-24(19)32)36-16-17-7-9-21(18-5-3-2-4-6-18)22(13-17)27(28,29)30/h7-10,13-14,18,23,31H,2-6,11-12,15-16H2,1H3,(H,33,34)/t23-/m1/s1
InChIKeyIRSUREOHCIYPNX-HSZRJFAPSA-N
MW504.55 g/mol
LogP5.28
Rot. Bonds8

About (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid

(3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid (PubChem CID 42612967) has the molecular formula C27H31F3N2O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid
PubChem CID42612967
Molecular FormulaC27H31F3N2O4
Molecular Weight504.55 g/mol
Exact Mass504.22
IUPAC Name(3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid
SMILESCN[C@H](CC(=O)O)C(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)ccc21
InChIInChI=1S/C27H31F3N2O4/c1-31-23(15-25(33)34)26(35)32-12-11-19-14-20(8-10-24(19)32)36-16-17-7-9-21(18-5-3-2-4-6-18)22(13-17)27(28,29)30/h7-10,13-14,18,23,31H,2-6,11-12,15-16H2,1H3,(H,33,34)/t23-/m1/s1
InChIKeyIRSUREOHCIYPNX-HSZRJFAPSA-N
XLogP5.28
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid (CID 42612967) is (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid is CN[C@H](CC(=O)O)C(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)ccc21.
What is the InChIKey of (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid?
The InChIKey is IRSUREOHCIYPNX-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H31F3N2O4/c1-31-23(15-25(33)34)26(35)32-12-11-19-14-20(8-10-24(19)32)36-16-17-7-9-21(18-5-3-2-4-6-18)22(13-17)27(28,29)30/h7-10,13-14,18,23,31H,2-6,11-12,15-16H2,1H3,(H,33,34)/t23-/m1/s1.
What are the key properties of (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid?
(3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid has a molecular weight of 504.55 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 42612967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).