[1-(4-aminocyclohexyl)triazol-4-yl]-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone

C21H28FN5O — CID 166618494

IUPAC[1-(4-aminocyclohexyl)triazol-4-yl]-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone
SMILESCc1cc(CC2CCN(C(=O)c3cn(C4CCC(N)CC4)nn3)C2)ccc1F
InChIInChI=1S/C21H28FN5O/c1-14-10-15(2-7-19(14)22)11-16-8-9-26(12-16)21(28)20-13-27(25-24-20)18-5-3-17(23)4-6-18/h2,7,10,13,16-18H,3-6,8-9,11-12,23H2,1H3
InChIKeyHGIOZYHMNNVIFT-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.87
Rot. Bonds4

About [1-(4-aminocyclohexyl)triazol-4-yl]-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone

[1-(4-aminocyclohexyl)triazol-4-yl]-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 166618494) has the molecular formula C21H28FN5O and a molecular weight of 385.49 g/mol. Its IUPAC name is [1-(4-aminocyclohexyl)triazol-4-yl]-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-aminocyclohexyl)triazol-4-yl]-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone
PubChem CID166618494
Molecular FormulaC21H28FN5O
Molecular Weight385.49 g/mol
Exact Mass385.23
IUPAC Name[1-(4-aminocyclohexyl)triazol-4-yl]-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone
SMILESCc1cc(CC2CCN(C(=O)c3cn(C4CCC(N)CC4)nn3)C2)ccc1F
InChIInChI=1S/C21H28FN5O/c1-14-10-15(2-7-19(14)22)11-16-8-9-26(12-16)21(28)20-13-27(25-24-20)18-5-3-17(23)4-6-18/h2,7,10,13,16-18H,3-6,8-9,11-12,23H2,1H3
InChIKeyHGIOZYHMNNVIFT-UHFFFAOYSA-N
XLogP2.87
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-aminocyclohexyl)triazol-4-yl]-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 70781969
N-[4-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 166621951
(1-aminocyclobutyl)-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 171709660
(1-ethylpyrazol-3-yl)-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166619910
[1-(4-aminocyclohexyl)triazol-4-yl]-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
CID 74247946
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 166624279
[1-(4-aminocyclohexyl)triazol-4-yl]-[4-(1,2-dihydroxyethyl)piperidin-1-yl]methanone
CID 137340320
(2-ethylpyrazol-3-yl)-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166616429
(2,6-dimethyl-4-pyridinyl)-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166623325
[1-(4-aminocyclohexyl)triazol-4-yl]-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 70771529
[(4S,9aR)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[1-(4-aminocyclohexyl)triazol-4-yl]methanone
CID 155919476
[1-(4-aminocyclohexyl)triazol-4-yl]-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]methanone
CID 56908233

Frequently Asked Questions

What is the IUPAC name of [1-(4-aminocyclohexyl)triazol-4-yl]-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(4-aminocyclohexyl)triazol-4-yl]-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone (CID 166618494) is [1-(4-aminocyclohexyl)triazol-4-yl]-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(4-aminocyclohexyl)triazol-4-yl]-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(4-aminocyclohexyl)triazol-4-yl]-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone is Cc1cc(CC2CCN(C(=O)c3cn(C4CCC(N)CC4)nn3)C2)ccc1F.
What is the InChIKey of [1-(4-aminocyclohexyl)triazol-4-yl]-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is HGIOZYHMNNVIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O/c1-14-10-15(2-7-19(14)22)11-16-8-9-26(12-16)21(28)20-13-27(25-24-20)18-5-3-17(23)4-6-18/h2,7,10,13,16-18H,3-6,8-9,11-12,23H2,1H3.
What are the key properties of [1-(4-aminocyclohexyl)triazol-4-yl]-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone?
[1-(4-aminocyclohexyl)triazol-4-yl]-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 385.49 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-aminocyclohexyl)triazol-4-yl]-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 166618494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).