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

C17H21ClFN3O — CID 175092478

IUPAC(1R,2S,5R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol
SMILESC[C@]1(CCl)CC[C@H](Cc2ccc(F)cc2)[C@]1(O)Cc1ncn[nH]1
InChIInChI=1S/C17H21ClFN3O/c1-16(10-18)7-6-13(8-12-2-4-14(19)5-3-12)17(16,23)9-15-20-11-21-22-15/h2-5,11,13,23H,6-10H2,1H3,(H,20,21,22)/t13-,16-,17-/m1/s1
InChIKeyCXGSRHAYWWYPKJ-KBRIMQKVSA-N
MW337.83 g/mol
LogP3.12
Rot. Bonds5

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

(1R,2S,5R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol (PubChem CID 175092478) has the molecular formula C17H21ClFN3O and a molecular weight of 337.83 g/mol. Its IUPAC name is (1R,2S,5R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2S,5R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol
PubChem CID175092478
Molecular FormulaC17H21ClFN3O
Molecular Weight337.83 g/mol
Exact Mass337.14
IUPAC Name(1R,2S,5R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol
SMILESC[C@]1(CCl)CC[C@H](Cc2ccc(F)cc2)[C@]1(O)Cc1ncn[nH]1
InChIInChI=1S/C17H21ClFN3O/c1-16(10-18)7-6-13(8-12-2-4-14(19)5-3-12)17(16,23)9-15-20-11-21-22-15/h2-5,11,13,23H,6-10H2,1H3,(H,20,21,22)/t13-,16-,17-/m1/s1
InChIKeyCXGSRHAYWWYPKJ-KBRIMQKVSA-N
XLogP3.12
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-2-methyl-5-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol
CID 138543435
cis-(1R,2R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 175836720
4-[(4-fluorophenyl)methyl]-1-methylcyclohexan-1-ol
CID 141062889
6-[(4-fluorophenyl)methyl]-7-(1,2,4-triazol-1-ylmethyl)spiro[2.4]heptan-7-ol
CID 67159735
1-(1H-1,2,4-triazol-5-ylmethyl)cyclopropan-1-amine
CID 130987503
2-(4-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethanol
CID 65362826
5-[(4-chlorophenyl)methyl]-1-(hydrazinylmethyl)-2,2-dimethylcyclopentan-1-ol
CID 118047671
(1R)-5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 70245836
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
1-(4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine
CID 114829427
CID 162284841
CID 162284841
2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)cyclobutan-1-amine
CID 130554368

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol?
The IUPAC name of (1R,2S,5R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol (CID 175092478) is (1R,2S,5R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol.
What is the SMILES notation for (1R,2S,5R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol?
The canonical SMILES for (1R,2S,5R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol is C[C@]1(CCl)CC[C@H](Cc2ccc(F)cc2)[C@]1(O)Cc1ncn[nH]1.
What is the InChIKey of (1R,2S,5R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol?
The InChIKey is CXGSRHAYWWYPKJ-KBRIMQKVSA-N. The full InChI is InChI=1S/C17H21ClFN3O/c1-16(10-18)7-6-13(8-12-2-4-14(19)5-3-12)17(16,23)9-15-20-11-21-22-15/h2-5,11,13,23H,6-10H2,1H3,(H,20,21,22)/t13-,16-,17-/m1/s1.
What are the key properties of (1R,2S,5R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol?
(1R,2S,5R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol has a molecular weight of 337.83 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)cyclopentan-1-ol is sourced from PubChem (CID 175092478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).