1-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one

C22H29FN4O — CID 171144881

IUPAC1-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CC(CF)C(c2nc(C3CCCCC3)n[nH]2)C1
InChIInChI=1S/C22H29FN4O/c23-13-18-14-27(20(28)12-11-16-7-3-1-4-8-16)15-19(18)22-24-21(25-26-22)17-9-5-2-6-10-17/h1,3-4,7-8,17-19H,2,5-6,9-15H2,(H,24,25,26)
InChIKeyXUVYZQSMNFSNQB-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.00
Rot. Bonds6

About 1-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one

1-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one (PubChem CID 171144881) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
PubChem CID171144881
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name1-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CC(CF)C(c2nc(C3CCCCC3)n[nH]2)C1
InChIInChI=1S/C22H29FN4O/c23-13-18-14-27(20(28)12-11-16-7-3-1-4-8-16)15-19(18)22-24-21(25-26-22)17-9-5-2-6-10-17/h1,3-4,7-8,17-19H,2,5-6,9-15H2,(H,24,25,26)
InChIKeyXUVYZQSMNFSNQB-UHFFFAOYSA-N
XLogP4.00
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 171141390
2-[[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine
CID 171144896
3-cyclohexyl-5-(2-phenylethyl)-1H-1,2,4-triazole
CID 61338132
3-phenyl-1-(3-phenylazepan-1-yl)propan-1-one
CID 90608490
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
2-[(3R)-1-(3-phenylpropanoyl)piperidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136820909
1-[(3S,4S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 110203063
1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 95829780
1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 95844950
1-(3-benzylazetidin-1-yl)-3-phenylpropan-1-one
CID 47082882
3-phenyl-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one
CID 56907792
1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one
CID 121147024

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one (CID 171144881) is 1-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CC(CF)C(c2nc(C3CCCCC3)n[nH]2)C1.
What is the InChIKey of 1-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is XUVYZQSMNFSNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O/c23-13-18-14-27(20(28)12-11-16-7-3-1-4-8-16)15-19(18)22-24-21(25-26-22)17-9-5-2-6-10-17/h1,3-4,7-8,17-19H,2,5-6,9-15H2,(H,24,25,26).
What are the key properties of 1-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one?
1-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 384.50 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 171144881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).