[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone

C20H17ClF2N4O — CID 25294819

IUPAC[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cn(Cc2ccc(F)cc2Cl)nn1)N1CC[C@@H](c2ccccc2F)C1
InChIInChI=1S/C20H17ClF2N4O/c21-17-9-15(22)6-5-14(17)11-27-12-19(24-25-27)20(28)26-8-7-13(10-26)16-3-1-2-4-18(16)23/h1-6,9,12-13H,7-8,10-11H2/t13-/m1/s1
InChIKeyWTTNDMKLKKTCAG-CYBMUJFWSA-N
MW402.83 g/mol
LogP3.89
Rot. Bonds4

About [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone

[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone (PubChem CID 25294819) has the molecular formula C20H17ClF2N4O and a molecular weight of 402.83 g/mol. Its IUPAC name is [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
PubChem CID25294819
Molecular FormulaC20H17ClF2N4O
Molecular Weight402.83 g/mol
Exact Mass402.11
IUPAC Name[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cn(Cc2ccc(F)cc2Cl)nn1)N1CC[C@@H](c2ccccc2F)C1
InChIInChI=1S/C20H17ClF2N4O/c21-17-9-15(22)6-5-14(17)11-27-12-19(24-25-27)20(28)26-8-7-13(10-26)16-3-1-2-4-18(16)23/h1-6,9,12-13H,7-8,10-11H2/t13-/m1/s1
InChIKeyWTTNDMKLKKTCAG-CYBMUJFWSA-N
XLogP3.89
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
CID 25294824
[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-methylphenyl)piperidin-1-yl]methanone
CID 25479906
[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(4-cyclopentyl-1,4-diazepan-1-yl)methanone
CID 42509865
4-[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]-1-cyclopentylpiperazin-2-one
CID 25306791
[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone
CID 25279493
[(3R)-3-(3-chlorophenyl)pyrrolidin-1-yl]-[1-(naphthalen-1-ylmethyl)triazol-4-yl]methanone
CID 26407162
[(3R)-3-(4-chlorophenyl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone
CID 25306511
1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]triazole-4-carboxamide
CID 45191567
[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 25373858
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone
CID 25478583
[1-[(2-fluorophenyl)methyl]triazol-4-yl]-[(3S)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone
CID 42099202
[1-[(2-methylphenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone
CID 25449029

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone (CID 25294819) is [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone is O=C(c1cn(Cc2ccc(F)cc2Cl)nn1)N1CC[C@@H](c2ccccc2F)C1.
What is the InChIKey of [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone?
The InChIKey is WTTNDMKLKKTCAG-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H17ClF2N4O/c21-17-9-15(22)6-5-14(17)11-27-12-19(24-25-27)20(28)26-8-7-13(10-26)16-3-1-2-4-18(16)23/h1-6,9,12-13H,7-8,10-11H2/t13-/m1/s1.
What are the key properties of [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone?
[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone has a molecular weight of 402.83 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 25294819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).