N-[4-[(5R)-7-chloro-4-fluoro-5-hydroxy-5-(hydroxymethyl)-4-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-2-(trifluoromethyl)benzamide

C27H22ClF5N2O4 — CID 161378880

About N-[4-[(5R)-7-chloro-4-fluoro-5-hydroxy-5-(hydroxymethyl)-4-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-2-(trifluoromethyl)benzamide

N-[4-[(5R)-7-chloro-4-fluoro-5-hydroxy-5-(hydroxymethyl)-4-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-2-(trifluoromethyl)benzamide (PubChem CID 161378880) has the molecular formula C27H22ClF5N2O4 and a molecular weight of 568.93 g/mol. Its IUPAC name is N-[4-[(5R)-7-chloro-4-fluoro-5-hydroxy-5-(hydroxymethyl)-4-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[(5R)-7-chloro-4-fluoro-5-hydroxy-5-(hydroxymethyl)-4-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-2-(trifluoromethyl)benzamide
• PubChem CID: 161378880
• Molecular Formula: C27H22ClF5N2O4
• Molecular Weight: 568.93 g/mol
• Exact Mass: 568.12
• IUPAC Name: N-[4-[(5R)-7-chloro-4-fluoro-5-hydroxy-5-(hydroxymethyl)-4-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-2-(trifluoromethyl)benzamide
• SMILES: CC1(F)CCN(C(=O)c2ccc(NC(=O)c3cc(F)ccc3C(F)(F)F)cc2)c2ccc(Cl)cc2[C@@]1(O)CO
• InChI: InChI=1S/C27H22ClF5N2O4/c1-25(30)10-11-35(22-9-4-16(28)12-21(22)26(25,39)14-36)24(38)15-2-6-18(7-3-15)34-23(37)19-13-17(29)5-8-20(19)27(31,32)33/h2-9,12-13,36,39H,10-11,14H2,1H3,(H,34,37)/t25?,26-/m0/s1
• InChIKey: VRLKHOSGFPXVNI-AMVUTOCUSA-N
• XLogP: 5.71
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.93
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5R)-7-chloro-4-fluoro-5-hydroxy-5-(hydroxymethyl)-4-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-[(5R)-7-chloro-4-fluoro-5-hydroxy-5-(hydroxymethyl)-4-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-2-(trifluoromethyl)benzamide (CID 161378880) is N-[4-[(5R)-7-chloro-4-fluoro-5-hydroxy-5-(hydroxymethyl)-4-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-[(5R)-7-chloro-4-fluoro-5-hydroxy-5-(hydroxymethyl)-4-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-[(5R)-7-chloro-4-fluoro-5-hydroxy-5-(hydroxymethyl)-4-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-2-(trifluoromethyl)benzamide is CC1(F)CCN(C(=O)c2ccc(NC(=O)c3cc(F)ccc3C(F)(F)F)cc2)c2ccc(Cl)cc2[C@@]1(O)CO.

What is the InChIKey of N-[4-[(5R)-7-chloro-4-fluoro-5-hydroxy-5-(hydroxymethyl)-4-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-2-(trifluoromethyl)benzamide?

The InChIKey is VRLKHOSGFPXVNI-AMVUTOCUSA-N. The full InChI is InChI=1S/C27H22ClF5N2O4/c1-25(30)10-11-35(22-9-4-16(28)12-21(22)26(25,39)14-36)24(38)15-2-6-18(7-3-15)34-23(37)19-13-17(29)5-8-20(19)27(31,32)33/h2-9,12-13,36,39H,10-11,14H2,1H3,(H,34,37)/t25?,26-/m0/s1.

What are the key properties of N-[4-[(5R)-7-chloro-4-fluoro-5-hydroxy-5-(hydroxymethyl)-4-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-2-(trifluoromethyl)benzamide?

N-[4-[(5R)-7-chloro-4-fluoro-5-hydroxy-5-(hydroxymethyl)-4-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-2-(trifluoromethyl)benzamide has a molecular weight of 568.93 g/mol, XLogP of 5.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5R)-7-chloro-4-fluoro-5-hydroxy-5-(hydroxymethyl)-4-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-fluoro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 161378880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).