N-[(2R)-1-[(7-chloro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide

C30H27ClF5N3O3 — CID 122450389

IUPACN-[(2R)-1-[(7-chloro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESCC(C)N1C(=O)C(NC(=O)[C@@H](Cc2ccccc2F)NC(=O)c2ccc(F)cc2C(F)(F)F)CCc2cc(Cl)ccc21
InChIInChI=1S/C30H27ClF5N3O3/c1-16(2)39-26-12-8-19(31)13-18(26)7-11-24(29(39)42)37-28(41)25(14-17-5-3-4-6-23(17)33)38-27(40)21-10-9-20(32)15-22(21)30(34,35)36/h3-6,8-10,12-13,15-16,24-25H,7,11,14H2,1-2H3,(H,37,41)(H,38,40)/t24?,25-/m1/s1
InChIKeyGACCZOWWEMDUMW-WUBHUQEYSA-N
MW608.01 g/mol
LogP5.85
Rot. Bonds7

About N-[(2R)-1-[(7-chloro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide

N-[(2R)-1-[(7-chloro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide (PubChem CID 122450389) has the molecular formula C30H27ClF5N3O3 and a molecular weight of 608.01 g/mol. Its IUPAC name is N-[(2R)-1-[(7-chloro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[(7-chloro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide
PubChem CID122450389
Molecular FormulaC30H27ClF5N3O3
Molecular Weight608.01 g/mol
Exact Mass607.17
IUPAC NameN-[(2R)-1-[(7-chloro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESCC(C)N1C(=O)C(NC(=O)[C@@H](Cc2ccccc2F)NC(=O)c2ccc(F)cc2C(F)(F)F)CCc2cc(Cl)ccc21
InChIInChI=1S/C30H27ClF5N3O3/c1-16(2)39-26-12-8-19(31)13-18(26)7-11-24(29(39)42)37-28(41)25(14-17-5-3-4-6-23(17)33)38-27(40)21-10-9-20(32)15-22(21)30(34,35)36/h3-6,8-10,12-13,15-16,24-25H,7,11,14H2,1-2H3,(H,37,41)(H,38,40)/t24?,25-/m1/s1
InChIKeyGACCZOWWEMDUMW-WUBHUQEYSA-N
XLogP5.85
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.01
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(2R)-1-[(7-chloro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(7-chloro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2R)-1-[(7-chloro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide (CID 122450389) is N-[(2R)-1-[(7-chloro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2R)-1-[(7-chloro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2R)-1-[(7-chloro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide is CC(C)N1C(=O)C(NC(=O)[C@@H](Cc2ccccc2F)NC(=O)c2ccc(F)cc2C(F)(F)F)CCc2cc(Cl)ccc21.
What is the InChIKey of N-[(2R)-1-[(7-chloro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide?
The InChIKey is GACCZOWWEMDUMW-WUBHUQEYSA-N. The full InChI is InChI=1S/C30H27ClF5N3O3/c1-16(2)39-26-12-8-19(31)13-18(26)7-11-24(29(39)42)37-28(41)25(14-17-5-3-4-6-23(17)33)38-27(40)21-10-9-20(32)15-22(21)30(34,35)36/h3-6,8-10,12-13,15-16,24-25H,7,11,14H2,1-2H3,(H,37,41)(H,38,40)/t24?,25-/m1/s1.
What are the key properties of N-[(2R)-1-[(7-chloro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide?
N-[(2R)-1-[(7-chloro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide has a molecular weight of 608.01 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(7-chloro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-4-fluoro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 122450389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).