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

C24H26ClF4N3O5 — CID 66707142

IUPACbutanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1F.O=C(O)CCC(=O)O
InChIInChI=1S/C20H20ClF4N3O.C4H6O4/c21-16-4-2-13-5-7-26-8-6-14(13)18(16)27-10-12-1-3-15(17(22)9-12)19(29)28-11-20(23,24)25;5-3(6)1-2-4(7)8/h1-4,9,26-27H,5-8,10-11H2,(H,28,29);1-2H2,(H,5,6)(H,7,8)
InChIKeyGEJPPLDQSXRDTP-UHFFFAOYSA-N
MW547.93 g/mol
LogP4.01
Rot. Bonds8

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

butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 66707142) has the molecular formula C24H26ClF4N3O5 and a molecular weight of 547.93 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-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Namebutanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID66707142
Molecular FormulaC24H26ClF4N3O5
Molecular Weight547.93 g/mol
Exact Mass547.15
IUPAC Namebutanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1F.O=C(O)CCC(=O)O
InChIInChI=1S/C20H20ClF4N3O.C4H6O4/c21-16-4-2-13-5-7-26-8-6-14(13)18(16)27-10-12-1-3-15(17(22)9-12)19(29)28-11-20(23,24)25;5-3(6)1-2-4(7)8/h1-4,9,26-27H,5-8,10-11H2,(H,28,29);1-2H2,(H,5,6)(H,7,8)
InChIKeyGEJPPLDQSXRDTP-UHFFFAOYSA-N
XLogP4.01
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.93
LogP ≤ 54.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)benzamide (CID 66707142) is butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(F)(F)F)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1F.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-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is GEJPPLDQSXRDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF4N3O.C4H6O4/c21-16-4-2-13-5-7-26-8-6-14(13)18(16)27-10-12-1-3-15(17(22)9-12)19(29)28-11-20(23,24)25;5-3(6)1-2-4(7)8/h1-4,9,26-27H,5-8,10-11H2,(H,28,29);1-2H2,(H,5,6)(H,7,8).
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-(2,2,2-trifluoroethyl)benzamide?
butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 547.93 g/mol, XLogP of 4.01, 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-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 66707142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).