butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide

C25H28ClF4N3O5 — CID 66706695

IUPACbutanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1F)C(F)(F)F.O=C(O)CCC(=O)O
InChIInChI=1S/C21H22ClF4N3O.C4H6O4/c1-12(21(24,25)26)29-20(30)16-4-2-13(10-18(16)23)11-28-19-15-7-9-27-8-6-14(15)3-5-17(19)22;5-3(6)1-2-4(7)8/h2-5,10,12,27-28H,6-9,11H2,1H3,(H,29,30);1-2H2,(H,5,6)(H,7,8)/t12-;/m1./s1
InChIKeyHDNGRAREGYVNOH-UTONKHPSSA-N
MW561.96 g/mol
LogP4.40
Rot. Bonds8

About butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide

butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide (PubChem CID 66706695) has the molecular formula C25H28ClF4N3O5 and a molecular weight of 561.96 g/mol. Its IUPAC name is butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide.

Molecular Properties

Compound Namebutanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide
PubChem CID66706695
Molecular FormulaC25H28ClF4N3O5
Molecular Weight561.96 g/mol
Exact Mass561.17
IUPAC Namebutanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1F)C(F)(F)F.O=C(O)CCC(=O)O
InChIInChI=1S/C21H22ClF4N3O.C4H6O4/c1-12(21(24,25)26)29-20(30)16-4-2-13(10-18(16)23)11-28-19-15-7-9-27-8-6-14(15)3-5-17(19)22;5-3(6)1-2-4(7)8/h2-5,10,12,27-28H,6-9,11H2,1H3,(H,29,30);1-2H2,(H,5,6)(H,7,8)/t12-;/m1./s1
InChIKeyHDNGRAREGYVNOH-UTONKHPSSA-N
XLogP4.40
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.96
LogP ≤ 54.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

(R)-N-(6-Chloro-2-(1-hydroxypropan-2-yl)-1-oxo-1,2-dihydroisoquinolin-5-yl)-2-(3-fluoro-4-(trifluoromethyl)phenyl)acetamide
CID 25013762
N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 25013764
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclooctyl-2-fluorobenzamide
CID 57655906
3-tert-butoxycarbonyl-7-chloro-6-(3-fluoro-4-propylcarbamoyl-benzylamino)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 57655943
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide
CID 57655989
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 57656012
3-tert-Butoxycarbonyl-6-(4-carboxy-3-fluoro-benzylamino)-7-chloro-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 57656039
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cycloheptyl-3-fluorobenzamide
CID 57656125
7-Chloro-6-(3-fluoro-4-methoxycarbonyl-benzylamino)-3-(2,2,2-trifluoroacetyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 57656137
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-ethyl-2-fluorobenzamide
CID 57656194
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-heptan-4-ylbenzamide
CID 57656210
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(cyclohexylmethyl)-2-fluorobenzamide
CID 57656220

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide?
The IUPAC name of butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide (CID 66706695) is butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide.
What is the SMILES notation for butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide?
The canonical SMILES for butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide is C[C@@H](NC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1F)C(F)(F)F.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide?
The InChIKey is HDNGRAREGYVNOH-UTONKHPSSA-N. The full InChI is InChI=1S/C21H22ClF4N3O.C4H6O4/c1-12(21(24,25)26)29-20(30)16-4-2-13(10-18(16)23)11-28-19-15-7-9-27-8-6-14(15)3-5-17(19)22;5-3(6)1-2-4(7)8/h2-5,10,12,27-28H,6-9,11H2,1H3,(H,29,30);1-2H2,(H,5,6)(H,7,8)/t12-;/m1./s1.
What are the key properties of butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide?
butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide has a molecular weight of 561.96 g/mol, XLogP of 4.40, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide is sourced from PubChem (CID 66706695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).