1-benzyl-N-[4-[2-[(4-fluorophenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]cyclohexyl]-5-methyltriazole-4-carboxamide

C29H35FN6O3 — CID 122391193

IUPAC1-benzyl-N-[4-[2-[(4-fluorophenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]cyclohexyl]-5-methyltriazole-4-carboxamide
SMILESCNC(=O)CN(Cc1ccc(F)cc1)C(=O)C[C@H]1CC[C@@H](NC(=O)c2nnn(Cc3ccccc3)c2C)CC1
InChIInChI=1S/C29H35FN6O3/c1-20-28(33-34-36(20)18-22-6-4-3-5-7-22)29(39)32-25-14-10-21(11-15-25)16-27(38)35(19-26(37)31-2)17-23-8-12-24(30)13-9-23/h3-9,12-13,21,25H,10-11,14-19H2,1-2H3,(H,31,37)(H,32,39)/t21-,25+
InChIKeyVLFIXXJBXZWQID-IVHGUIJPSA-N
MW534.64 g/mol
LogP3.23
Rot. Bonds10

About 1-benzyl-N-[4-[2-[(4-fluorophenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]cyclohexyl]-5-methyltriazole-4-carboxamide

1-benzyl-N-[4-[2-[(4-fluorophenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]cyclohexyl]-5-methyltriazole-4-carboxamide (PubChem CID 122391193) has the molecular formula C29H35FN6O3 and a molecular weight of 534.64 g/mol. Its IUPAC name is 1-benzyl-N-[4-[2-[(4-fluorophenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]cyclohexyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-[2-[(4-fluorophenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]cyclohexyl]-5-methyltriazole-4-carboxamide
PubChem CID122391193
Molecular FormulaC29H35FN6O3
Molecular Weight534.64 g/mol
Exact Mass534.28
IUPAC Name1-benzyl-N-[4-[2-[(4-fluorophenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]cyclohexyl]-5-methyltriazole-4-carboxamide
SMILESCNC(=O)CN(Cc1ccc(F)cc1)C(=O)C[C@H]1CC[C@@H](NC(=O)c2nnn(Cc3ccccc3)c2C)CC1
InChIInChI=1S/C29H35FN6O3/c1-20-28(33-34-36(20)18-22-6-4-3-5-7-22)29(39)32-25-14-10-21(11-15-25)16-27(38)35(19-26(37)31-2)17-23-8-12-24(30)13-9-23/h3-9,12-13,21,25H,10-11,14-19H2,1-2H3,(H,31,37)(H,32,39)/t21-,25+
InChIKeyVLFIXXJBXZWQID-IVHGUIJPSA-N
XLogP3.23
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-[2-[(4-fluorophenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]cyclohexyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[4-[2-[(4-fluorophenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]cyclohexyl]-5-methyltriazole-4-carboxamide (CID 122391193) is 1-benzyl-N-[4-[2-[(4-fluorophenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]cyclohexyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-[2-[(4-fluorophenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]cyclohexyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-[2-[(4-fluorophenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]cyclohexyl]-5-methyltriazole-4-carboxamide is CNC(=O)CN(Cc1ccc(F)cc1)C(=O)C[C@H]1CC[C@@H](NC(=O)c2nnn(Cc3ccccc3)c2C)CC1.
What is the InChIKey of 1-benzyl-N-[4-[2-[(4-fluorophenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]cyclohexyl]-5-methyltriazole-4-carboxamide?
The InChIKey is VLFIXXJBXZWQID-IVHGUIJPSA-N. The full InChI is InChI=1S/C29H35FN6O3/c1-20-28(33-34-36(20)18-22-6-4-3-5-7-22)29(39)32-25-14-10-21(11-15-25)16-27(38)35(19-26(37)31-2)17-23-8-12-24(30)13-9-23/h3-9,12-13,21,25H,10-11,14-19H2,1-2H3,(H,31,37)(H,32,39)/t21-,25+.
What are the key properties of 1-benzyl-N-[4-[2-[(4-fluorophenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]cyclohexyl]-5-methyltriazole-4-carboxamide?
1-benzyl-N-[4-[2-[(4-fluorophenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]cyclohexyl]-5-methyltriazole-4-carboxamide has a molecular weight of 534.64 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-[2-[(4-fluorophenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]cyclohexyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 122391193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).