N-(1-carbamoyl-4,4-dimethylcyclohexyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide

C21H28FN5O2 — CID 138995011

IUPACN-(1-carbamoyl-4,4-dimethylcyclohexyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1nc(C(=O)NC2(C(N)=O)CCC(C)(C)CC2)nn1-c1cccc(F)c1
InChIInChI=1S/C21H28FN5O2/c1-13(2)17-24-16(26-27(17)15-7-5-6-14(22)12-15)18(28)25-21(19(23)29)10-8-20(3,4)9-11-21/h5-7,12-13H,8-11H2,1-4H3,(H2,23,29)(H,25,28)
InChIKeyZIPQUUGIGYXEJY-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.08
Rot. Bonds5

About N-(1-carbamoyl-4,4-dimethylcyclohexyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide

N-(1-carbamoyl-4,4-dimethylcyclohexyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 138995011) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is N-(1-carbamoyl-4,4-dimethylcyclohexyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-carbamoyl-4,4-dimethylcyclohexyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID138995011
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC NameN-(1-carbamoyl-4,4-dimethylcyclohexyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1nc(C(=O)NC2(C(N)=O)CCC(C)(C)CC2)nn1-c1cccc(F)c1
InChIInChI=1S/C21H28FN5O2/c1-13(2)17-24-16(26-27(17)15-7-5-6-14(22)12-15)18(28)25-21(19(23)29)10-8-20(3,4)9-11-21/h5-7,12-13H,8-11H2,1-4H3,(H2,23,29)(H,25,28)
InChIKeyZIPQUUGIGYXEJY-UHFFFAOYSA-N
XLogP3.08
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(aminomethyl)cyclohexyl]-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119610418
N-(2-amino-2-ethylbutyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119641238
N-[2-(4-aminophenyl)ethyl]-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119548308
1-(3-fluorophenyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 119511614
(4-aminopiperidin-1-yl)-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119374320
N-[2-(4-aminophenyl)ethyl]-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119548307
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119410764
1-(3-fluorophenyl)-N-(3-piperazin-1-ylpropyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119392110
2-[[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547998
[4-(cyclopropylmethylamino)piperidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119623020
(3S,4S)-1-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953108
[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(2-methylpiperazin-1-yl)methanone
CID 119471308

Frequently Asked Questions

What is the IUPAC name of N-(1-carbamoyl-4,4-dimethylcyclohexyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(1-carbamoyl-4,4-dimethylcyclohexyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide (CID 138995011) is N-(1-carbamoyl-4,4-dimethylcyclohexyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(1-carbamoyl-4,4-dimethylcyclohexyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(1-carbamoyl-4,4-dimethylcyclohexyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide is CC(C)c1nc(C(=O)NC2(C(N)=O)CCC(C)(C)CC2)nn1-c1cccc(F)c1.
What is the InChIKey of N-(1-carbamoyl-4,4-dimethylcyclohexyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is ZIPQUUGIGYXEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-13(2)17-24-16(26-27(17)15-7-5-6-14(22)12-15)18(28)25-21(19(23)29)10-8-20(3,4)9-11-21/h5-7,12-13H,8-11H2,1-4H3,(H2,23,29)(H,25,28).
What are the key properties of N-(1-carbamoyl-4,4-dimethylcyclohexyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide?
N-(1-carbamoyl-4,4-dimethylcyclohexyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamoyl-4,4-dimethylcyclohexyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 138995011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).