1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C36H35F3N4O3 — CID 118627954

IUPAC1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1NC1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)c3)c21
InChIInChI=1S/C36H35F3N4O3/c1-21-18-25(22-14-16-42(17-15-22)34(44)24-8-9-24)11-12-30(21)41-31-13-10-23-4-3-7-28(32(23)31)26-5-2-6-27(19-26)43-33(36(37,38)39)29(20-40-43)35(45)46/h2-7,11-12,18-20,22,24,31,41H,8-10,13-17H2,1H3,(H,45,46)
InChIKeyUJPZBWRMNIMCKD-UHFFFAOYSA-N
MW628.70 g/mol
LogP7.78
Rot. Bonds7

About 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 118627954) has the molecular formula C36H35F3N4O3 and a molecular weight of 628.70 g/mol. Its IUPAC name is 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID118627954
Molecular FormulaC36H35F3N4O3
Molecular Weight628.70 g/mol
Exact Mass628.27
IUPAC Name1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1NC1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)c3)c21
InChIInChI=1S/C36H35F3N4O3/c1-21-18-25(22-14-16-42(17-15-22)34(44)24-8-9-24)11-12-30(21)41-31-13-10-23-4-3-7-28(32(23)31)26-5-2-6-27(19-26)43-33(36(37,38)39)29(20-40-43)35(45)46/h2-7,11-12,18-20,22,24,31,41H,8-10,13-17H2,1H3,(H,45,46)
InChIKeyUJPZBWRMNIMCKD-UHFFFAOYSA-N
XLogP7.78
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.70
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 118627954) is 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1NC1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)c3)c21.
What is the InChIKey of 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is UJPZBWRMNIMCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N4O3/c1-21-18-25(22-14-16-42(17-15-22)34(44)24-8-9-24)11-12-30(21)41-31-13-10-23-4-3-7-28(32(23)31)26-5-2-6-27(19-26)43-33(36(37,38)39)29(20-40-43)35(45)46/h2-7,11-12,18-20,22,24,31,41H,8-10,13-17H2,1H3,(H,45,46).
What are the key properties of 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 628.70 g/mol, XLogP of 7.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 118627954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).