N-(3,3-dihydroxypropyl)-4-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzamide

C31H34F3N3O4 — CID 135127481

IUPACN-(3,3-dihydroxypropyl)-4-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzamide
SMILESCOc1c(-c2ccc(C(F)(F)F)cc2C)ccc2c1cnn2C(CC(C)C)c1ccc(C(=O)NCCC(O)O)cc1
InChIInChI=1S/C31H34F3N3O4/c1-18(2)15-27(20-5-7-21(8-6-20)30(40)35-14-13-28(38)39)37-26-12-11-24(29(41-4)25(26)17-36-37)23-10-9-22(16-19(23)3)31(32,33)34/h5-12,16-18,27-28,38-39H,13-15H2,1-4H3,(H,35,40)
InChIKeyILBYYXZNLQACGW-UHFFFAOYSA-N
MW569.62 g/mol
LogP6.11
Rot. Bonds10

About N-(3,3-dihydroxypropyl)-4-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzamide

N-(3,3-dihydroxypropyl)-4-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzamide (PubChem CID 135127481) has the molecular formula C31H34F3N3O4 and a molecular weight of 569.62 g/mol. Its IUPAC name is N-(3,3-dihydroxypropyl)-4-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzamide.

Molecular Properties

Compound NameN-(3,3-dihydroxypropyl)-4-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzamide
PubChem CID135127481
Molecular FormulaC31H34F3N3O4
Molecular Weight569.62 g/mol
Exact Mass569.25
IUPAC NameN-(3,3-dihydroxypropyl)-4-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzamide
SMILESCOc1c(-c2ccc(C(F)(F)F)cc2C)ccc2c1cnn2C(CC(C)C)c1ccc(C(=O)NCCC(O)O)cc1
InChIInChI=1S/C31H34F3N3O4/c1-18(2)15-27(20-5-7-21(8-6-20)30(40)35-14-13-28(38)39)37-26-12-11-24(29(41-4)25(26)17-36-37)23-10-9-22(16-19(23)3)31(32,33)34/h5-12,16-18,27-28,38-39H,13-15H2,1-4H3,(H,35,40)
InChIKeyILBYYXZNLQACGW-UHFFFAOYSA-N
XLogP6.11
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dihydroxypropyl)-4-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzamide?
The IUPAC name of N-(3,3-dihydroxypropyl)-4-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzamide (CID 135127481) is N-(3,3-dihydroxypropyl)-4-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzamide.
What is the SMILES notation for N-(3,3-dihydroxypropyl)-4-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzamide?
The canonical SMILES for N-(3,3-dihydroxypropyl)-4-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzamide is COc1c(-c2ccc(C(F)(F)F)cc2C)ccc2c1cnn2C(CC(C)C)c1ccc(C(=O)NCCC(O)O)cc1.
What is the InChIKey of N-(3,3-dihydroxypropyl)-4-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzamide?
The InChIKey is ILBYYXZNLQACGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N3O4/c1-18(2)15-27(20-5-7-21(8-6-20)30(40)35-14-13-28(38)39)37-26-12-11-24(29(41-4)25(26)17-36-37)23-10-9-22(16-19(23)3)31(32,33)34/h5-12,16-18,27-28,38-39H,13-15H2,1-4H3,(H,35,40).
What are the key properties of N-(3,3-dihydroxypropyl)-4-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzamide?
N-(3,3-dihydroxypropyl)-4-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzamide has a molecular weight of 569.62 g/mol, XLogP of 6.11, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dihydroxypropyl)-4-[1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzamide is sourced from PubChem (CID 135127481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).