1-[[2-[5-[(3-methoxyphenyl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid

C29H29F3N4O5 — CID 170414909

IUPAC1-[[2-[5-[(3-methoxyphenyl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(COc2ccc3c(c2)CCN3c2ncc(C(=O)NC3(C(=O)O)CCCCC3)c(C(F)(F)F)n2)c1
InChIInChI=1S/C29H29F3N4O5/c1-40-20-7-5-6-18(14-20)17-41-21-8-9-23-19(15-21)10-13-36(23)27-33-16-22(24(34-27)29(30,31)32)25(37)35-28(26(38)39)11-3-2-4-12-28/h5-9,14-16H,2-4,10-13,17H2,1H3,(H,35,37)(H,38,39)
InChIKeyCYXIUMOGHKAHEJ-UHFFFAOYSA-N
MW570.57 g/mol
LogP5.29
Rot. Bonds8

About 1-[[2-[5-[(3-methoxyphenyl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid

1-[[2-[5-[(3-methoxyphenyl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 170414909) has the molecular formula C29H29F3N4O5 and a molecular weight of 570.57 g/mol. Its IUPAC name is 1-[[2-[5-[(3-methoxyphenyl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[5-[(3-methoxyphenyl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID170414909
Molecular FormulaC29H29F3N4O5
Molecular Weight570.57 g/mol
Exact Mass570.21
IUPAC Name1-[[2-[5-[(3-methoxyphenyl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(COc2ccc3c(c2)CCN3c2ncc(C(=O)NC3(C(=O)O)CCCCC3)c(C(F)(F)F)n2)c1
InChIInChI=1S/C29H29F3N4O5/c1-40-20-7-5-6-18(14-20)17-41-21-8-9-23-19(15-21)10-13-36(23)27-33-16-22(24(34-27)29(30,31)32)25(37)35-28(26(38)39)11-3-2-4-12-28/h5-9,14-16H,2-4,10-13,17H2,1H3,(H,35,37)(H,38,39)
InChIKeyCYXIUMOGHKAHEJ-UHFFFAOYSA-N
XLogP5.29
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.57
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[2-[5-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170414975
1-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170414914
1-[[2-[5-(1-pyridin-2-ylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170414952
1-[[2-[1'-cyclobutyl-5-[2-(oxan-4-yl)ethoxy]spiro[2H-indole-3,4'-piperidine]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170414982
1-[(3-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43151448
1-[[3-(2-methoxyethoxy)benzoyl]amino]cycloheptane-1-carboxylic acid
CID 120538657
1-[(2,5-dimethoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43351073
methyl 1-[5-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-quinoline-6-carboxylate
CID 58168942
1-[(3-ethoxybenzoyl)amino]cycloheptane-1-carboxylic acid
CID 120539178
1-[[1-[[5-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 69343981
5-[(3-methoxyphenyl)methoxy]pyridine-3-carboxylic acid
CID 63852197
1-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]cyclopropane-1-carboxylic acid
CID 120530535

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[5-[(3-methoxyphenyl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-[5-[(3-methoxyphenyl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 170414909) is 1-[[2-[5-[(3-methoxyphenyl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-[5-[(3-methoxyphenyl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-[5-[(3-methoxyphenyl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid is COc1cccc(COc2ccc3c(c2)CCN3c2ncc(C(=O)NC3(C(=O)O)CCCCC3)c(C(F)(F)F)n2)c1.
What is the InChIKey of 1-[[2-[5-[(3-methoxyphenyl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is CYXIUMOGHKAHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O5/c1-40-20-7-5-6-18(14-20)17-41-21-8-9-23-19(15-21)10-13-36(23)27-33-16-22(24(34-27)29(30,31)32)25(37)35-28(26(38)39)11-3-2-4-12-28/h5-9,14-16H,2-4,10-13,17H2,1H3,(H,35,37)(H,38,39).
What are the key properties of 1-[[2-[5-[(3-methoxyphenyl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid?
1-[[2-[5-[(3-methoxyphenyl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 570.57 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[5-[(3-methoxyphenyl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170414909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).