N-[5-(7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide

C25H19ClF5N3O3 — CID 137373433

IUPACN-[5-(7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide
SMILESCC1(O)c2cc(Cl)ccc2N(C(=O)c2ccc(NC(=O)c3ccccc3C(F)(F)F)nc2)CCC1(F)F
InChIInChI=1S/C25H19ClF5N3O3/c1-23(37)18-12-15(26)7-8-19(18)34(11-10-24(23,27)28)22(36)14-6-9-20(32-13-14)33-21(35)16-4-2-3-5-17(16)25(29,30)31/h2-9,12-13,37H,10-11H2,1H3,(H,32,33,35)
InChIKeyNDVNKEVGTUXJSG-UHFFFAOYSA-N
MW539.89 g/mol
LogP5.90
Rot. Bonds3

About N-[5-(7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide

N-[5-(7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide (PubChem CID 137373433) has the molecular formula C25H19ClF5N3O3 and a molecular weight of 539.89 g/mol. Its IUPAC name is N-[5-(7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide
PubChem CID137373433
Molecular FormulaC25H19ClF5N3O3
Molecular Weight539.89 g/mol
Exact Mass539.10
IUPAC NameN-[5-(7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide
SMILESCC1(O)c2cc(Cl)ccc2N(C(=O)c2ccc(NC(=O)c3ccccc3C(F)(F)F)nc2)CCC1(F)F
InChIInChI=1S/C25H19ClF5N3O3/c1-23(37)18-12-15(26)7-8-19(18)34(11-10-24(23,27)28)22(36)14-6-9-20(32-13-14)33-21(35)16-4-2-3-5-17(16)25(29,30)31/h2-9,12-13,37H,10-11H2,1H3,(H,32,33,35)
InChIKeyNDVNKEVGTUXJSG-UHFFFAOYSA-N
XLogP5.90
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.89
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide (CID 137373433) is N-[5-(7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide is CC1(O)c2cc(Cl)ccc2N(C(=O)c2ccc(NC(=O)c3ccccc3C(F)(F)F)nc2)CCC1(F)F.
What is the InChIKey of N-[5-(7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide?
The InChIKey is NDVNKEVGTUXJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF5N3O3/c1-23(37)18-12-15(26)7-8-19(18)34(11-10-24(23,27)28)22(36)14-6-9-20(32-13-14)33-21(35)16-4-2-3-5-17(16)25(29,30)31/h2-9,12-13,37H,10-11H2,1H3,(H,32,33,35).
What are the key properties of N-[5-(7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide?
N-[5-(7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide has a molecular weight of 539.89 g/mol, XLogP of 5.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(7-chloro-4,4-difluoro-5-hydroxy-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 137373433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).