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

C25H31ClF3N3O4 — CID 70968260

IUPACbutanedioic acid;7-chloro-N-[[4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESC[C@@H](NCc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1)C(F)(F)F.O=C(O)CCC(=O)O
InChIInChI=1S/C21H25ClF3N3.C4H6O4/c1-14(21(23,24)25)27-12-15-2-4-16(5-3-15)13-28-20-18-9-11-26-10-8-17(18)6-7-19(20)22;5-3(6)1-2-4(7)8/h2-7,14,26-28H,8-13H2,1H3;1-2H2,(H,5,6)(H,7,8)/t14-;/m1./s1
InChIKeySSFFFSIROFFSFQ-PFEQFJNWSA-N
MW529.99 g/mol
LogP4.62
Rot. Bonds9

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

butanedioic acid;7-chloro-N-[[4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 70968260) has the molecular formula C25H31ClF3N3O4 and a molecular weight of 529.99 g/mol. Its IUPAC name is butanedioic acid;7-chloro-N-[[4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Namebutanedioic acid;7-chloro-N-[[4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID70968260
Molecular FormulaC25H31ClF3N3O4
Molecular Weight529.99 g/mol
Exact Mass529.20
IUPAC Namebutanedioic acid;7-chloro-N-[[4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESC[C@@H](NCc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1)C(F)(F)F.O=C(O)CCC(=O)O
InChIInChI=1S/C21H25ClF3N3.C4H6O4/c1-14(21(23,24)25)27-12-15-2-4-16(5-3-15)13-28-20-18-9-11-26-10-8-17(18)6-7-19(20)22;5-3(6)1-2-4(7)8/h2-7,14,26-28H,8-13H2,1H3;1-2H2,(H,5,6)(H,7,8)/t14-;/m1./s1
InChIKeySSFFFSIROFFSFQ-PFEQFJNWSA-N
XLogP4.62
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.99
LogP ≤ 54.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;7-chloro-N-[[4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of butanedioic acid;7-chloro-N-[[4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 70968260) is butanedioic acid;7-chloro-N-[[4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for butanedioic acid;7-chloro-N-[[4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for butanedioic acid;7-chloro-N-[[4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is C[C@@H](NCc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1)C(F)(F)F.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;7-chloro-N-[[4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is SSFFFSIROFFSFQ-PFEQFJNWSA-N. The full InChI is InChI=1S/C21H25ClF3N3.C4H6O4/c1-14(21(23,24)25)27-12-15-2-4-16(5-3-15)13-28-20-18-9-11-26-10-8-17(18)6-7-19(20)22;5-3(6)1-2-4(7)8/h2-7,14,26-28H,8-13H2,1H3;1-2H2,(H,5,6)(H,7,8)/t14-;/m1./s1.
What are the key properties of butanedioic acid;7-chloro-N-[[4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
butanedioic acid;7-chloro-N-[[4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 529.99 g/mol, XLogP of 4.62, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;7-chloro-N-[[4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 70968260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).