N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-3,5-dihydro-2H-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(trifluoromethyl)benzamide

C25H16ClF7N2O3 — CID 147108949

IUPACN-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-3,5-dihydro-2H-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCC(F)(F)[C@H](O)c3cc(Cl)ccc32)cc1F)c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C25H16ClF7N2O3/c26-13-2-6-20-16(10-13)21(36)24(29,30)7-8-35(20)23(38)12-1-5-19(18(28)9-12)34-22(37)15-11-14(27)3-4-17(15)25(31,32)33/h1-6,9-11,21,36H,7-8H2,(H,34,37)/t21-/m1/s1
InChIKeyBMCSIIBANHUCKK-OAQYLSRUSA-N
MW560.85 g/mol
LogP6.61
Rot. Bonds3

About N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-3,5-dihydro-2H-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(trifluoromethyl)benzamide

N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-3,5-dihydro-2H-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(trifluoromethyl)benzamide (PubChem CID 147108949) has the molecular formula C25H16ClF7N2O3 and a molecular weight of 560.85 g/mol. Its IUPAC name is N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-3,5-dihydro-2H-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-3,5-dihydro-2H-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(trifluoromethyl)benzamide
PubChem CID147108949
Molecular FormulaC25H16ClF7N2O3
Molecular Weight560.85 g/mol
Exact Mass560.07
IUPAC NameN-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-3,5-dihydro-2H-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCC(F)(F)[C@H](O)c3cc(Cl)ccc32)cc1F)c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C25H16ClF7N2O3/c26-13-2-6-20-16(10-13)21(36)24(29,30)7-8-35(20)23(38)12-1-5-19(18(28)9-12)34-22(37)15-11-14(27)3-4-17(15)25(31,32)33/h1-6,9-11,21,36H,7-8H2,(H,34,37)/t21-/m1/s1
InChIKeyBMCSIIBANHUCKK-OAQYLSRUSA-N
XLogP6.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.85
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-3,5-dihydro-2H-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-3,5-dihydro-2H-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-3,5-dihydro-2H-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(trifluoromethyl)benzamide (CID 147108949) is N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-3,5-dihydro-2H-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-3,5-dihydro-2H-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-3,5-dihydro-2H-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(trifluoromethyl)benzamide is O=C(Nc1ccc(C(=O)N2CCC(F)(F)[C@H](O)c3cc(Cl)ccc32)cc1F)c1cc(F)ccc1C(F)(F)F.
What is the InChIKey of N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-3,5-dihydro-2H-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(trifluoromethyl)benzamide?
The InChIKey is BMCSIIBANHUCKK-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H16ClF7N2O3/c26-13-2-6-20-16(10-13)21(36)24(29,30)7-8-35(20)23(38)12-1-5-19(18(28)9-12)34-22(37)15-11-14(27)3-4-17(15)25(31,32)33/h1-6,9-11,21,36H,7-8H2,(H,34,37)/t21-/m1/s1.
What are the key properties of N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-3,5-dihydro-2H-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(trifluoromethyl)benzamide?
N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-3,5-dihydro-2H-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(trifluoromethyl)benzamide has a molecular weight of 560.85 g/mol, XLogP of 6.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5R)-7-chloro-4,4-difluoro-5-hydroxy-3,5-dihydro-2H-1-benzazepine-1-carbonyl]-2-fluorophenyl]-5-fluoro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 147108949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).