cis-(1R,2R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol

C17H21ClFN3O — CID 175836720

IUPACcis-(1R,2R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
SMILESC[C@@]1(CCl)CCC(Cc2ccc(F)cc2)[C@]1(O)Cn1cncn1
InChIInChI=1S/C17H21ClFN3O/c1-16(9-18)7-6-14(8-13-2-4-15(19)5-3-13)17(16,23)10-22-12-20-11-21-22/h2-5,11-12,14,23H,6-10H2,1H3/t14?,16-,17+/m0/s1
InChIKeyJRYVTZRWLOUKSR-MWSTZMHHSA-N
MW337.83 g/mol
LogP3.05
Rot. Bonds5

About cis-(1R,2R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol

cis-(1R,2R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol (PubChem CID 175836720) has the molecular formula C17H21ClFN3O and a molecular weight of 337.83 g/mol. Its IUPAC name is cis-(1R,2R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1R,2R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
PubChem CID175836720
Molecular FormulaC17H21ClFN3O
Molecular Weight337.83 g/mol
Exact Mass337.14
IUPAC Namecis-(1R,2R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
SMILESC[C@@]1(CCl)CCC(Cc2ccc(F)cc2)[C@]1(O)Cn1cncn1
InChIInChI=1S/C17H21ClFN3O/c1-16(9-18)7-6-14(8-13-2-4-15(19)5-3-13)17(16,23)10-22-12-20-11-21-22/h2-5,11-12,14,23H,6-10H2,1H3/t14?,16-,17+/m0/s1
InChIKeyJRYVTZRWLOUKSR-MWSTZMHHSA-N
XLogP3.05
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-[(4-fluorophenyl)methyl]-7-(1,2,4-triazol-1-ylmethyl)spiro[2.4]heptan-7-ol
CID 67159735
(1R)-5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 70245836
(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
2,2-dimethyl-5-[(4-phenylphenyl)methyl]-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 14556779
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
(1R,2S,5R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol
CID 175092478
(1S,2S,3R)-3-benzyl-2-hydroxy-1-methyl-2-(1,2,4-triazol-1-ylmethyl)cyclopentane-1-carboxylic acid
CID 134607078
2-hydroxy-1-[2-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)cyclopentyl]ethanone
CID 152880768
trans-(1S,2R)-2-[(4-fluorophenyl)methyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 175832998
methyl 3-[(4-chlorophenyl)methyl]-2-hydroxy-1-methyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxylate
CID 164873702
2-(chloromethyl)-2-methyl-5-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol
CID 138543435
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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol?
The IUPAC name of cis-(1R,2R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol (CID 175836720) is cis-(1R,2R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol.
What is the SMILES notation for cis-(1R,2R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol?
The canonical SMILES for cis-(1R,2R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol is C[C@@]1(CCl)CCC(Cc2ccc(F)cc2)[C@]1(O)Cn1cncn1.
What is the InChIKey of cis-(1R,2R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol?
The InChIKey is JRYVTZRWLOUKSR-MWSTZMHHSA-N. The full InChI is InChI=1S/C17H21ClFN3O/c1-16(9-18)7-6-14(8-13-2-4-15(19)5-3-13)17(16,23)10-22-12-20-11-21-22/h2-5,11-12,14,23H,6-10H2,1H3/t14?,16-,17+/m0/s1.
What are the key properties of cis-(1R,2R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol?
cis-(1R,2R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol has a molecular weight of 337.83 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol is sourced from PubChem (CID 175836720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).