[4-(cyclopropylmethylamino)piperidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride

C21H29ClFN5O — CID 119623020

IUPAC[4-(cyclopropylmethylamino)piperidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
SMILESCC(C)c1nc(C(=O)N2CCC(NCC3CC3)CC2)nn1-c1cccc(F)c1.Cl
InChIInChI=1S/C21H28FN5O.ClH/c1-14(2)20-24-19(25-27(20)18-5-3-4-16(22)12-18)21(28)26-10-8-17(9-11-26)23-13-15-6-7-15;/h3-5,12,14-15,17,23H,6-11,13H2,1-2H3;1H
InChIKeyWBGCEPORLFQIFO-UHFFFAOYSA-N
MW421.95 g/mol
LogP3.56
Rot. Bonds6

About [4-(cyclopropylmethylamino)piperidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride

[4-(cyclopropylmethylamino)piperidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride (PubChem CID 119623020) has the molecular formula C21H29ClFN5O and a molecular weight of 421.95 g/mol. Its IUPAC name is [4-(cyclopropylmethylamino)piperidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(cyclopropylmethylamino)piperidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
PubChem CID119623020
Molecular FormulaC21H29ClFN5O
Molecular Weight421.95 g/mol
Exact Mass421.20
IUPAC Name[4-(cyclopropylmethylamino)piperidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
SMILESCC(C)c1nc(C(=O)N2CCC(NCC3CC3)CC2)nn1-c1cccc(F)c1.Cl
InChIInChI=1S/C21H28FN5O.ClH/c1-14(2)20-24-19(25-27(20)18-5-3-4-16(22)12-18)21(28)26-10-8-17(9-11-26)23-13-15-6-7-15;/h3-5,12,14-15,17,23H,6-11,13H2,1-2H3;1H
InChIKeyWBGCEPORLFQIFO-UHFFFAOYSA-N
XLogP3.56
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-aminopiperidin-1-yl)-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119374320
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119410764
(3S,4S)-1-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953108
[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545347
1-(3-fluorophenyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 119511614
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3-fluorophenyl)propan-1-one
CID 119621964
[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(2-methylpiperazin-1-yl)methanone
CID 119471308
(2-bromo-5-fluorophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
CID 119625303
N-(1-carbamoyl-4,4-dimethylcyclohexyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 138995011
4-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione;hydrochloride
CID 119622521
N-[2-(4-aminophenyl)ethyl]-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119548307
N-[2-(aminomethyl)cyclohexyl]-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119610418

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethylamino)piperidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride?
The IUPAC name of [4-(cyclopropylmethylamino)piperidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride (CID 119623020) is [4-(cyclopropylmethylamino)piperidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(cyclopropylmethylamino)piperidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride?
The canonical SMILES for [4-(cyclopropylmethylamino)piperidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride is CC(C)c1nc(C(=O)N2CCC(NCC3CC3)CC2)nn1-c1cccc(F)c1.Cl.
What is the InChIKey of [4-(cyclopropylmethylamino)piperidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride?
The InChIKey is WBGCEPORLFQIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O.ClH/c1-14(2)20-24-19(25-27(20)18-5-3-4-16(22)12-18)21(28)26-10-8-17(9-11-26)23-13-15-6-7-15;/h3-5,12,14-15,17,23H,6-11,13H2,1-2H3;1H.
What are the key properties of [4-(cyclopropylmethylamino)piperidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride?
[4-(cyclopropylmethylamino)piperidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride has a molecular weight of 421.95 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethylamino)piperidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 119623020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).