1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-[4-(dihydroxymethyl)cyclohexen-1-yl]-N-methyl-N-propan-2-ylindazole-6-carboxamide

About 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-[4-(dihydroxymethyl)cyclohexen-1-yl]-N-methyl-N-propan-2-ylindazole-6-carboxamide

1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-[4-(dihydroxymethyl)cyclohexen-1-yl]-N-methyl-N-propan-2-ylindazole-6-carboxamide (PubChem CID 139333309) has the molecular formula C27H27ClF3N3O4 and a molecular weight of 549.98 g/mol. Its IUPAC name is 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-[4-(dihydroxymethyl)cyclohexen-1-yl]-N-methyl-N-propan-2-ylindazole-6-carboxamide.

Molecular Properties

Compound Name	1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-[4-(dihydroxymethyl)cyclohexen-1-yl]-N-methyl-N-propan-2-ylindazole-6-carboxamide
PubChem CID	139333309
Molecular Formula	C27H27ClF3N3O4
Molecular Weight	549.98 g/mol
Exact Mass	549.16
IUPAC Name	1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-[4-(dihydroxymethyl)cyclohexen-1-yl]-N-methyl-N-propan-2-ylindazole-6-carboxamide
SMILES	CC(C)N(C)C(=O)c1ccc2c(C3=CCC(C(O)O)CC3)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1
InChI	InChI=1S/C27H27ClF3N3O4/c1-14(2)33(3)24(35)17-11-12-18-21(13-17)34(32-23(18)15-7-9-16(10-8-15)26(37)38)25(36)22-19(27(29,30)31)5-4-6-20(22)28/h4-7,11-14,16,26,37-38H,8-10H2,1-3H3
InChIKey	RPVNWHFMXYFUQP-UHFFFAOYSA-N
XLogP	5.37
TPSA	95.66 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.98
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-[4-(dihydroxymethyl)cyclohexen-1-yl]-N-methyl-N-propan-2-ylindazole-6-carboxamide?

The IUPAC name of 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-[4-(dihydroxymethyl)cyclohexen-1-yl]-N-methyl-N-propan-2-ylindazole-6-carboxamide (CID 139333309) is 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-[4-(dihydroxymethyl)cyclohexen-1-yl]-N-methyl-N-propan-2-ylindazole-6-carboxamide.

What is the SMILES notation for 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-[4-(dihydroxymethyl)cyclohexen-1-yl]-N-methyl-N-propan-2-ylindazole-6-carboxamide?

The canonical SMILES for 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-[4-(dihydroxymethyl)cyclohexen-1-yl]-N-methyl-N-propan-2-ylindazole-6-carboxamide is CC(C)N(C)C(=O)c1ccc2c(C3=CCC(C(O)O)CC3)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1.

What is the InChIKey of 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-[4-(dihydroxymethyl)cyclohexen-1-yl]-N-methyl-N-propan-2-ylindazole-6-carboxamide?

The InChIKey is RPVNWHFMXYFUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N3O4/c1-14(2)33(3)24(35)17-11-12-18-21(13-17)34(32-23(18)15-7-9-16(10-8-15)26(37)38)25(36)22-19(27(29,30)31)5-4-6-20(22)28/h4-7,11-14,16,26,37-38H,8-10H2,1-3H3.

What are the key properties of 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-[4-(dihydroxymethyl)cyclohexen-1-yl]-N-methyl-N-propan-2-ylindazole-6-carboxamide?

1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-[4-(dihydroxymethyl)cyclohexen-1-yl]-N-methyl-N-propan-2-ylindazole-6-carboxamide has a molecular weight of 549.98 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-[4-(dihydroxymethyl)cyclohexen-1-yl]-N-methyl-N-propan-2-ylindazole-6-carboxamide is sourced from PubChem (CID 139333309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).