[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-[5-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,2-oxazol-4-yl]methanone

C29H22ClF6N5O3 — CID 89259511

About [3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-[5-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,2-oxazol-4-yl]methanone

[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-[5-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,2-oxazol-4-yl]methanone (PubChem CID 89259511) has the molecular formula C29H22ClF6N5O3 and a molecular weight of 637.97 g/mol. Its IUPAC name is [3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-[5-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,2-oxazol-4-yl]methanone.

Molecular Properties

• Compound Name: [3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-[5-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,2-oxazol-4-yl]methanone
• PubChem CID: 89259511
• Molecular Formula: C29H22ClF6N5O3
• Molecular Weight: 637.97 g/mol
• Exact Mass: 637.13
• IUPAC Name: [3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-[5-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,2-oxazol-4-yl]methanone
• SMILES: CC(C)(O)c1noc(-c2ccccc2Cl)c1C(=O)C1=C(c2ccncc2)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NN1
• InChI: InChI=1S/C29H22ClF6N5O3/c1-27(2,43)26-21(25(44-39-26)19-5-3-4-6-20(19)30)24(42)22-23(16-7-9-37-10-8-16)41(40-38-22)14-15-11-17(28(31,32)33)13-18(12-15)29(34,35)36/h3-13,38,40,43H,14H2,1-2H3
• InChIKey: OYHRCAVPGNFDHT-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 103.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.97
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-[5-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,2-oxazol-4-yl]methanone?

The IUPAC name of [3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-[5-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,2-oxazol-4-yl]methanone (CID 89259511) is [3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-[5-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,2-oxazol-4-yl]methanone.

What is the SMILES notation for [3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-[5-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,2-oxazol-4-yl]methanone?

The canonical SMILES for [3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-[5-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,2-oxazol-4-yl]methanone is CC(C)(O)c1noc(-c2ccccc2Cl)c1C(=O)C1=C(c2ccncc2)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NN1.

What is the InChIKey of [3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-[5-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,2-oxazol-4-yl]methanone?

The InChIKey is OYHRCAVPGNFDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF6N5O3/c1-27(2,43)26-21(25(44-39-26)19-5-3-4-6-20(19)30)24(42)22-23(16-7-9-37-10-8-16)41(40-38-22)14-15-11-17(28(31,32)33)13-18(12-15)29(34,35)36/h3-13,38,40,43H,14H2,1-2H3.

What are the key properties of [3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-[5-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,2-oxazol-4-yl]methanone?

[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-[5-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,2-oxazol-4-yl]methanone has a molecular weight of 637.97 g/mol, XLogP of 6.73, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-[5-(2-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 89259511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).