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

C29H30ClF3N4O5 — CID 66706650

IUPACbutanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
SMILESO=C(NCc1ccc(C(F)(F)F)cn1)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)CCC(=O)O
InChIInChI=1S/C25H24ClF3N4O.C4H6O4/c26-22-8-5-17-9-11-30-12-10-21(17)23(22)32-13-16-1-3-18(4-2-16)24(34)33-15-20-7-6-19(14-31-20)25(27,28)29;5-3(6)1-2-4(7)8/h1-8,14,30,32H,9-13,15H2,(H,33,34);1-2H2,(H,5,6)(H,7,8)
InChIKeyCHGIZXGZCDSHQM-UHFFFAOYSA-N
MW607.03 g/mol
LogP4.92
Rot. Bonds9

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

butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide (PubChem CID 66706650) has the molecular formula C29H30ClF3N4O5 and a molecular weight of 607.03 g/mol. Its IUPAC name is butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Namebutanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
PubChem CID66706650
Molecular FormulaC29H30ClF3N4O5
Molecular Weight607.03 g/mol
Exact Mass606.19
IUPAC Namebutanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
SMILESO=C(NCc1ccc(C(F)(F)F)cn1)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)CCC(=O)O
InChIInChI=1S/C25H24ClF3N4O.C4H6O4/c26-22-8-5-17-9-11-30-12-10-21(17)23(22)32-13-16-1-3-18(4-2-16)24(34)33-15-20-7-6-19(14-31-20)25(27,28)29;5-3(6)1-2-4(7)8/h1-8,14,30,32H,9-13,15H2,(H,33,34);1-2H2,(H,5,6)(H,7,8)
InChIKeyCHGIZXGZCDSHQM-UHFFFAOYSA-N
XLogP4.92
TPSA140.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.03
LogP ≤ 54.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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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]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?
The IUPAC name of butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide (CID 66706650) is butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide.
What is the SMILES notation for butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?
The canonical SMILES for butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide is O=C(NCc1ccc(C(F)(F)F)cn1)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.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]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?
The InChIKey is CHGIZXGZCDSHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O.C4H6O4/c26-22-8-5-17-9-11-30-12-10-21(17)23(22)32-13-16-1-3-18(4-2-16)24(34)33-15-20-7-6-19(14-31-20)25(27,28)29;5-3(6)1-2-4(7)8/h1-8,14,30,32H,9-13,15H2,(H,33,34);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]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?
butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide has a molecular weight of 607.03 g/mol, XLogP of 4.92, 9 rotatable bonds, 5 hydrogen bond donors, and 6 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]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide is sourced from PubChem (CID 66706650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).