1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide

C46H53Cl4F2N9O3 — CID 118194792

About 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide

1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide (PubChem CID 118194792) has the molecular formula C46H53Cl4F2N9O3 and a molecular weight of 959.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide
• PubChem CID: 118194792
• Molecular Formula: C46H53Cl4F2N9O3
• Molecular Weight: 959.80 g/mol
• Exact Mass: 957.30
• IUPAC Name: 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide
• SMILES: CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1.CON(C(=O)c1cn(C)nc1C(F)F)C(C)Cc1c(Cl)cc(Cl)cc1Cl.Cc1cc(C2CC2)nc(Nc2ccccc2)n1
• InChI: InChI=1S/C16H16Cl3F2N3O2.C16H22ClN3O.C14H15N3/c1-8(4-10-12(18)5-9(17)6-13(10)19)24(26-3)16(25)11-7-23(2)22-14(11)15(20)21;1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13;1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h5-8,15H,4H2,1-3H3;4-7,11-12,21H,8-10H2,1-3H3;2-6,9,11H,7-8H2,1H3,(H,15,16,17)
• InChIKey: KFQMCZHVTZNVAB-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 136.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.80
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide?

The IUPAC name of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide (CID 118194792) is 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide?

The canonical SMILES for 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide is CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1.CON(C(=O)c1cn(C)nc1C(F)F)C(C)Cc1c(Cl)cc(Cl)cc1Cl.Cc1cc(C2CC2)nc(Nc2ccccc2)n1.

What is the InChIKey of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide?

The InChIKey is KFQMCZHVTZNVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3F2N3O2.C16H22ClN3O.C14H15N3/c1-8(4-10-12(18)5-9(17)6-13(10)19)24(26-3)16(25)11-7-23(2)22-14(11)15(20)21;1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13;1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h5-8,15H,4H2,1-3H3;4-7,11-12,21H,8-10H2,1-3H3;2-6,9,11H,7-8H2,1H3,(H,15,16,17).

What are the key properties of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide?

1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide has a molecular weight of 959.80 g/mol, XLogP of 11.70, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 118194792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).