[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone

C16H13F7N4O — CID 86965812

IUPAC[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCC(C(F)(F)F)(C(F)(F)F)C2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C16H13F7N4O/c1-9-12(24-25-27(9)11-4-2-10(17)3-5-11)13(28)26-7-6-14(8-26,15(18,19)20)16(21,22)23/h2-5H,6-8H2,1H3
InChIKeyFKBBBSSZEDTJQW-UHFFFAOYSA-N
MW410.29 g/mol
LogP3.67
Rot. Bonds2

About [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone

[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone (PubChem CID 86965812) has the molecular formula C16H13F7N4O and a molecular weight of 410.29 g/mol. Its IUPAC name is [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone.

Molecular Properties

Compound Name[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone
PubChem CID86965812
Molecular FormulaC16H13F7N4O
Molecular Weight410.29 g/mol
Exact Mass410.10
IUPAC Name[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCC(C(F)(F)F)(C(F)(F)F)C2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C16H13F7N4O/c1-9-12(24-25-27(9)11-4-2-10(17)3-5-11)13(28)26-7-6-14(8-26,15(18,19)20)16(21,22)23/h2-5H,6-8H2,1H3
InChIKeyFKBBBSSZEDTJQW-UHFFFAOYSA-N
XLogP3.67
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125149150
[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 86928669
N-[(3R,4S)-9-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide
CID 110164251
[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 56551362
[1-(3-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46857896
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 120809189
3-methyl-1-[5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119257604
4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56509942
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride
CID 120809826
[(4S,5S)-4-(2-fluorophenoxy)-5-hydroxyazepan-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone
CID 110164505
1-(4-fluorophenyl)-5-methyl-N-[(4-methylpiperidin-4-yl)methyl]triazole-4-carboxamide
CID 167875511
[3-fluoro-3-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1-quinolin-6-yltriazol-4-yl)methanone
CID 126812212

Frequently Asked Questions

What is the IUPAC name of [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone?
The IUPAC name of [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone (CID 86965812) is [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone.
What is the SMILES notation for [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone?
The canonical SMILES for [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone is Cc1c(C(=O)N2CCC(C(F)(F)F)(C(F)(F)F)C2)nnn1-c1ccc(F)cc1.
What is the InChIKey of [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone?
The InChIKey is FKBBBSSZEDTJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F7N4O/c1-9-12(24-25-27(9)11-4-2-10(17)3-5-11)13(28)26-7-6-14(8-26,15(18,19)20)16(21,22)23/h2-5H,6-8H2,1H3.
What are the key properties of [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone?
[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone has a molecular weight of 410.29 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone is sourced from PubChem (CID 86965812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).