N-[5-(7-chlorospiro[3,4-dihydro-2H-1-benzazepine-5,2'-aziridine]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide

C25H20ClF3N4O2 — CID 170250250

IUPACN-[5-(7-chlorospiro[3,4-dihydro-2H-1-benzazepine-5,2'-aziridine]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCCC3(CN3)c3cc(Cl)ccc32)cn1)c1ccccc1C(F)(F)F
InChIInChI=1S/C25H20ClF3N4O2/c26-16-7-8-20-19(12-16)24(14-31-24)10-3-11-33(20)23(35)15-6-9-21(30-13-15)32-22(34)17-4-1-2-5-18(17)25(27,28)29/h1-2,4-9,12-13,31H,3,10-11,14H2,(H,30,32,34)
InChIKeyOZCHLPRSQOCDNI-UHFFFAOYSA-N
MW500.91 g/mol
LogP5.25
Rot. Bonds3

About N-[5-(7-chlorospiro[3,4-dihydro-2H-1-benzazepine-5,2'-aziridine]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide

N-[5-(7-chlorospiro[3,4-dihydro-2H-1-benzazepine-5,2'-aziridine]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide (PubChem CID 170250250) has the molecular formula C25H20ClF3N4O2 and a molecular weight of 500.91 g/mol. Its IUPAC name is N-[5-(7-chlorospiro[3,4-dihydro-2H-1-benzazepine-5,2'-aziridine]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(7-chlorospiro[3,4-dihydro-2H-1-benzazepine-5,2'-aziridine]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide
PubChem CID170250250
Molecular FormulaC25H20ClF3N4O2
Molecular Weight500.91 g/mol
Exact Mass500.12
IUPAC NameN-[5-(7-chlorospiro[3,4-dihydro-2H-1-benzazepine-5,2'-aziridine]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCCC3(CN3)c3cc(Cl)ccc32)cn1)c1ccccc1C(F)(F)F
InChIInChI=1S/C25H20ClF3N4O2/c26-16-7-8-20-19(12-16)24(14-31-24)10-3-11-33(20)23(35)15-6-9-21(30-13-15)32-22(34)17-4-1-2-5-18(17)25(27,28)29/h1-2,4-9,12-13,31H,3,10-11,14H2,(H,30,32,34)
InChIKeyOZCHLPRSQOCDNI-UHFFFAOYSA-N
XLogP5.25
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.91
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[5-(7-chlorospiro[3,4-dihydro-2H-1-benzazepine-5,1'-cyclopropane]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide
CID 170250298
N-[5-(7-chloro-3'-hydroxyspiro[3,4-dihydro-2H-1-benzazepine-5,1'-cyclobutane]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide
CID 170250317
tert-butyl 9-chloro-6-[6-[[2-(trifluoromethyl)benzoyl]amino]pyridine-3-carbonyl]-2,3,3a,4,5,10b-hexahydropyrrolo[3,2-d][1]benzazepine-1-carboxylate
CID 171725223
N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-(4-fluorophenyl)benzamide
CID 137373706
N-[5-(7-chloro-5-methylidene-3,4-dihydro-2H-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-methylbenzamide
CID 22903466
2,3-dichloro-N-[5-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]benzamide
CID 137373445
2-[2-[[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]carbamoyl]phenoxy]acetic acid
CID 22903534
N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluoro-2-phenylbenzamide
CID 153301597
N-(5-acetyl-2-pyridinyl)-2-(trifluoromethyl)benzamide
CID 84591908
methyl 2-[7-chloro-1-[6-[(2-chlorobenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate
CID 22903502
N-[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(4-hydroxybutoxy)benzamide
CID 22903535
N-[5-[7-chloro-5-(2-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide
CID 18982821

Frequently Asked Questions

What is the IUPAC name of N-[5-(7-chlorospiro[3,4-dihydro-2H-1-benzazepine-5,2'-aziridine]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(7-chlorospiro[3,4-dihydro-2H-1-benzazepine-5,2'-aziridine]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide (CID 170250250) is N-[5-(7-chlorospiro[3,4-dihydro-2H-1-benzazepine-5,2'-aziridine]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(7-chlorospiro[3,4-dihydro-2H-1-benzazepine-5,2'-aziridine]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(7-chlorospiro[3,4-dihydro-2H-1-benzazepine-5,2'-aziridine]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide is O=C(Nc1ccc(C(=O)N2CCCC3(CN3)c3cc(Cl)ccc32)cn1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[5-(7-chlorospiro[3,4-dihydro-2H-1-benzazepine-5,2'-aziridine]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide?
The InChIKey is OZCHLPRSQOCDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O2/c26-16-7-8-20-19(12-16)24(14-31-24)10-3-11-33(20)23(35)15-6-9-21(30-13-15)32-22(34)17-4-1-2-5-18(17)25(27,28)29/h1-2,4-9,12-13,31H,3,10-11,14H2,(H,30,32,34).
What are the key properties of N-[5-(7-chlorospiro[3,4-dihydro-2H-1-benzazepine-5,2'-aziridine]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide?
N-[5-(7-chlorospiro[3,4-dihydro-2H-1-benzazepine-5,2'-aziridine]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide has a molecular weight of 500.91 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(7-chlorospiro[3,4-dihydro-2H-1-benzazepine-5,2'-aziridine]-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 170250250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).