[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate

C29H30ClF2N5O2 — CID 69495758

IUPAC[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate
SMILESCCc1cccc(CNCC(OC(=O)c2cc(Cl)ccc2-n2cnnc2C)C(N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C29H30ClF2N5O2/c1-3-19-5-4-6-20(9-19)15-34-16-28(26(33)12-21-10-23(31)14-24(32)11-21)39-29(38)25-13-22(30)7-8-27(25)37-17-35-36-18(37)2/h4-11,13-14,17,26,28,34H,3,12,15-16,33H2,1-2H3
InChIKeyBGCZYSGKCZURNA-UHFFFAOYSA-N
MW554.04 g/mol
LogP4.95
Rot. Bonds11

About [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate

[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate (PubChem CID 69495758) has the molecular formula C29H30ClF2N5O2 and a molecular weight of 554.04 g/mol. Its IUPAC name is [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate.

Molecular Properties

Compound Name[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate
PubChem CID69495758
Molecular FormulaC29H30ClF2N5O2
Molecular Weight554.04 g/mol
Exact Mass553.21
IUPAC Name[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate
SMILESCCc1cccc(CNCC(OC(=O)c2cc(Cl)ccc2-n2cnnc2C)C(N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C29H30ClF2N5O2/c1-3-19-5-4-6-20(9-19)15-34-16-28(26(33)12-21-10-23(31)14-24(32)11-21)39-29(38)25-13-22(30)7-8-27(25)37-17-35-36-18(37)2/h4-11,13-14,17,26,28,34H,3,12,15-16,33H2,1-2H3
InChIKeyBGCZYSGKCZURNA-UHFFFAOYSA-N
XLogP4.95
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.04
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate?
The IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate (CID 69495758) is [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate.
What is the SMILES notation for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate?
The canonical SMILES for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate is CCc1cccc(CNCC(OC(=O)c2cc(Cl)ccc2-n2cnnc2C)C(N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate?
The InChIKey is BGCZYSGKCZURNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N5O2/c1-3-19-5-4-6-20(9-19)15-34-16-28(26(33)12-21-10-23(31)14-24(32)11-21)39-29(38)25-13-22(30)7-8-27(25)37-17-35-36-18(37)2/h4-11,13-14,17,26,28,34H,3,12,15-16,33H2,1-2H3.
What are the key properties of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate?
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate has a molecular weight of 554.04 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)benzoate is sourced from PubChem (CID 69495758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).