5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;1-[[(2R,3S)-3-(4-fluorophenyl)-2-(3,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole

C34H33ClF4N6O2 — CID 42609950

IUPAC5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;1-[[(2R,3S)-3-(4-fluorophenyl)-2-(3,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
SMILESCC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1.Fc1ccc([C@@H]2O[C@@]2(Cn2cncn2)c2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C17H22ClN3O.C17H11F4N3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21;18-12-3-1-10(2-4-12)16-17(25-16,7-24-9-22-8-23-24)11-5-13(19)15(21)14(20)6-11/h3-6,11-12,14,22H,7-10H2,1-2H3;1-6,8-9,16H,7H2/t;16-,17-/m.0/s1
InChIKeyVUMMXEPJJRYZFA-OXOJQVAVSA-N
MW669.12 g/mol
LogP6.84
Rot. Bonds8

About 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;1-[[(2R,3S)-3-(4-fluorophenyl)-2-(3,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole

5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;1-[[(2R,3S)-3-(4-fluorophenyl)-2-(3,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole (PubChem CID 42609950) has the molecular formula C34H33ClF4N6O2 and a molecular weight of 669.12 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;1-[[(2R,3S)-3-(4-fluorophenyl)-2-(3,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;1-[[(2R,3S)-3-(4-fluorophenyl)-2-(3,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
PubChem CID42609950
Molecular FormulaC34H33ClF4N6O2
Molecular Weight669.12 g/mol
Exact Mass668.23
IUPAC Name5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;1-[[(2R,3S)-3-(4-fluorophenyl)-2-(3,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
SMILESCC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1.Fc1ccc([C@@H]2O[C@@]2(Cn2cncn2)c2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C17H22ClN3O.C17H11F4N3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21;18-12-3-1-10(2-4-12)16-17(25-16,7-24-9-22-8-23-24)11-5-13(19)15(21)14(20)6-11/h3-6,11-12,14,22H,7-10H2,1-2H3;1-6,8-9,16H,7H2/t;16-,17-/m.0/s1
InChIKeyVUMMXEPJJRYZFA-OXOJQVAVSA-N
XLogP6.84
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.12
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R)-5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 70245836
cis-(1R,2R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 175836720
6-[(4-fluorophenyl)methyl]-7-(1,2,4-triazol-1-ylmethyl)spiro[2.4]heptan-7-ol
CID 67159735
2,2-dimethyl-5-[(4-phenylphenyl)methyl]-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 14556779
(1R,2R,5R)-5-[(4-chlorophenyl)methyl]-2-[(Z)-2-chloroprop-1-enyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 140595007
5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 67708588
1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole
CID 13232416
CID 162284841
CID 162284841
5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;methyl (2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate
CID 87282701
methyl 3-[(4-chlorophenyl)methyl]-2-hydroxy-1-methyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxylate
CID 164873702
(1S,2S,3R)-3-benzyl-2-hydroxy-1-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylic acid
CID 134607078
3-(4-chlorophenyl)-5-(4-fluorophenyl)-2-methyl-3-(1,2,4-triazol-1-ylmethyl)-1,2-oxazolidine
CID 14200000

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;1-[[(2R,3S)-3-(4-fluorophenyl)-2-(3,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;1-[[(2R,3S)-3-(4-fluorophenyl)-2-(3,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole (CID 42609950) is 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;1-[[(2R,3S)-3-(4-fluorophenyl)-2-(3,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;1-[[(2R,3S)-3-(4-fluorophenyl)-2-(3,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;1-[[(2R,3S)-3-(4-fluorophenyl)-2-(3,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole is CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1.Fc1ccc([C@@H]2O[C@@]2(Cn2cncn2)c2cc(F)c(F)c(F)c2)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;1-[[(2R,3S)-3-(4-fluorophenyl)-2-(3,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The InChIKey is VUMMXEPJJRYZFA-OXOJQVAVSA-N. The full InChI is InChI=1S/C17H22ClN3O.C17H11F4N3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21;18-12-3-1-10(2-4-12)16-17(25-16,7-24-9-22-8-23-24)11-5-13(19)15(21)14(20)6-11/h3-6,11-12,14,22H,7-10H2,1-2H3;1-6,8-9,16H,7H2/t;16-,17-/m.0/s1.
What are the key properties of 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;1-[[(2R,3S)-3-(4-fluorophenyl)-2-(3,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;1-[[(2R,3S)-3-(4-fluorophenyl)-2-(3,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole has a molecular weight of 669.12 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;1-[[(2R,3S)-3-(4-fluorophenyl)-2-(3,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 42609950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).