4-[4-[5-[4-(4-aminocyclohexen-1-yl)-2-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-en-1-amine

C27H29F2N5 — CID 170665429

IUPAC4-[4-[5-[4-(4-aminocyclohexen-1-yl)-2-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-en-1-amine
SMILESCn1c(-c2ccc(C3=CCC(N)CC3)cc2F)nnc1-c1ccc(C2=CCC(N)CC2)cc1F
InChIInChI=1S/C27H29F2N5/c1-34-26(22-12-6-18(14-24(22)28)16-2-8-20(30)9-3-16)32-33-27(34)23-13-7-19(15-25(23)29)17-4-10-21(31)11-5-17/h2,4,6-7,12-15,20-21H,3,5,8-11,30-31H2,1H3
InChIKeyMJWQNRVAOKAAAT-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.22
Rot. Bonds4

About 4-[4-[5-[4-(4-aminocyclohexen-1-yl)-2-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-en-1-amine

4-[4-[5-[4-(4-aminocyclohexen-1-yl)-2-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-en-1-amine (PubChem CID 170665429) has the molecular formula C27H29F2N5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-[4-[5-[4-(4-aminocyclohexen-1-yl)-2-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-en-1-amine.

Molecular Properties

Compound Name4-[4-[5-[4-(4-aminocyclohexen-1-yl)-2-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-en-1-amine
PubChem CID170665429
Molecular FormulaC27H29F2N5
Molecular Weight461.56 g/mol
Exact Mass461.24
IUPAC Name4-[4-[5-[4-(4-aminocyclohexen-1-yl)-2-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-en-1-amine
SMILESCn1c(-c2ccc(C3=CCC(N)CC3)cc2F)nnc1-c1ccc(C2=CCC(N)CC2)cc1F
InChIInChI=1S/C27H29F2N5/c1-34-26(22-12-6-18(14-24(22)28)16-2-8-20(30)9-3-16)32-33-27(34)23-13-7-19(15-25(23)29)17-4-10-21(31)11-5-17/h2,4,6-7,12-15,20-21H,3,5,8-11,30-31H2,1H3
InChIKeyMJWQNRVAOKAAAT-UHFFFAOYSA-N
XLogP5.22
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[5-[4-(4-aminocyclohexen-1-yl)-2-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-en-1-amine with MolForge

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Related Compounds

4-(3,4-dimethylphenyl)cyclohex-3-en-1-amine
CID 83261457
4-(3,4-dichlorophenyl)cyclohex-3-en-1-amine
CID 83262302
4-[3-fluoro-4-[5-[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]phenyl]-1,2,3,6-tetrahydropyridine
CID 170665313
4-[4-[5-[4-(4-cyanocyclohexen-1-yl)-3,5-difluorophenyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-ene-1-carbonitrile
CID 170665398
2-[3,5-bis[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanamine
CID 170665192
4-[2-(4-methylphenyl)pyrimidin-5-yl]cyclohex-3-en-1-amine
CID 154964689
(1R)-4-phenylcyclohex-3-en-1-amine
CID 86306547
2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-methylbenzene
CID 67731127
2-chloro-3-fluoro-1-[2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-4-methylbenzene
CID 59256977
4-(2-fluoro-3-methoxyphenyl)cyclohex-3-en-1-amine
CID 83262312
1-but-2-enyl-4-[4-[4-(4-ethylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene
CID 77343762
1-chloro-4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridine
CID 122596102

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-(4-aminocyclohexen-1-yl)-2-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-en-1-amine?
The IUPAC name of 4-[4-[5-[4-(4-aminocyclohexen-1-yl)-2-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-en-1-amine (CID 170665429) is 4-[4-[5-[4-(4-aminocyclohexen-1-yl)-2-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-en-1-amine.
What is the SMILES notation for 4-[4-[5-[4-(4-aminocyclohexen-1-yl)-2-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-en-1-amine?
The canonical SMILES for 4-[4-[5-[4-(4-aminocyclohexen-1-yl)-2-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-en-1-amine is Cn1c(-c2ccc(C3=CCC(N)CC3)cc2F)nnc1-c1ccc(C2=CCC(N)CC2)cc1F.
What is the InChIKey of 4-[4-[5-[4-(4-aminocyclohexen-1-yl)-2-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-en-1-amine?
The InChIKey is MJWQNRVAOKAAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5/c1-34-26(22-12-6-18(14-24(22)28)16-2-8-20(30)9-3-16)32-33-27(34)23-13-7-19(15-25(23)29)17-4-10-21(31)11-5-17/h2,4,6-7,12-15,20-21H,3,5,8-11,30-31H2,1H3.
What are the key properties of 4-[4-[5-[4-(4-aminocyclohexen-1-yl)-2-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-en-1-amine?
4-[4-[5-[4-(4-aminocyclohexen-1-yl)-2-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-en-1-amine has a molecular weight of 461.56 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[4-(4-aminocyclohexen-1-yl)-2-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorophenyl]cyclohex-3-en-1-amine is sourced from PubChem (CID 170665429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).