N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C30H32ClF2N5O — CID 74372545

IUPACN-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCC(C)C(c1nc(-c2cc(Cl)ccc2F)nn1Cc1ccccc1)N(CCC(N)CF)C(=O)c1ccccc1
InChIInChI=1S/C30H32ClF2N5O/c1-20(2)27(37(16-15-24(34)18-32)30(39)22-11-7-4-8-12-22)29-35-28(25-17-23(31)13-14-26(25)33)36-38(29)19-21-9-5-3-6-10-21/h3-14,17,20,24,27H,15-16,18-19,34H2,1-2H3
InChIKeyUYPQMXISUDYZRF-UHFFFAOYSA-N
MW552.07 g/mol
LogP6.31
Rot. Bonds11

About N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 74372545) has the molecular formula C30H32ClF2N5O and a molecular weight of 552.07 g/mol. Its IUPAC name is N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

Compound NameN-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
PubChem CID74372545
Molecular FormulaC30H32ClF2N5O
Molecular Weight552.07 g/mol
Exact Mass551.23
IUPAC NameN-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCC(C)C(c1nc(-c2cc(Cl)ccc2F)nn1Cc1ccccc1)N(CCC(N)CF)C(=O)c1ccccc1
InChIInChI=1S/C30H32ClF2N5O/c1-20(2)27(37(16-15-24(34)18-32)30(39)22-11-7-4-8-12-22)29-35-28(25-17-23(31)13-14-26(25)33)36-38(29)19-21-9-5-3-6-10-21/h3-14,17,20,24,27H,15-16,18-19,34H2,1-2H3
InChIKeyUYPQMXISUDYZRF-UHFFFAOYSA-N
XLogP6.31
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.07
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide
CID 74372309
N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 74372306
N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide
CID 66592898
N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide
CID 24955714
1-[(3S)-3-amino-4-fluorobutyl]-1-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-3-methylurea
CID 24956442
N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]piperidine-1-carboxamide
CID 24956075
N-[(3R)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-propoxyacetamide;ethane
CID 143680565
N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide;N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[(3S)-3-(1,3-dioxoisoindol-2-yl)-4-fluorobutyl]pyridine-3-carboxamide
CID 157419731
N-(3-amino-4-fluorobutyl)-N-[1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-hydroxy-2-methylpropyl]-2-hydroxypropanamide
CID 123564115
(2R)-N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 24951807
(2S)-N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 24951808
(2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 24951449

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The IUPAC name of N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 74372545) is N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.
What is the SMILES notation for N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The canonical SMILES for N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is CC(C)C(c1nc(-c2cc(Cl)ccc2F)nn1Cc1ccccc1)N(CCC(N)CF)C(=O)c1ccccc1.
What is the InChIKey of N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The InChIKey is UYPQMXISUDYZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF2N5O/c1-20(2)27(37(16-15-24(34)18-32)30(39)22-11-7-4-8-12-22)29-35-28(25-17-23(31)13-14-26(25)33)36-38(29)19-21-9-5-3-6-10-21/h3-14,17,20,24,27H,15-16,18-19,34H2,1-2H3.
What are the key properties of N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 552.07 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 74372545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).