4-fluoro-N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]-2-(trifluoromethyl)benzamide

C31H28F7N3O4 — CID 24875288

IUPAC4-fluoro-N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]-2-(trifluoromethyl)benzamide
SMILESCC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)c2ccc(F)cc2C(F)(F)F)CCc2ccccc21
InChIInChI=1S/C31H28F7N3O4/c1-17(2)41-25-9-5-3-7-18(25)11-14-23(29(41)44)39-28(43)24(15-19-8-4-6-10-26(19)45-31(36,37)38)40-27(42)21-13-12-20(32)16-22(21)30(33,34)35/h3-10,12-13,16-17,23-24H,11,14-15H2,1-2H3,(H,39,43)(H,40,42)/t23-,24-/m1/s1
InChIKeyVXUBRCBAJNNPKV-DNQXCXABSA-N
MW639.57 g/mol
LogP5.96
Rot. Bonds8

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

4-fluoro-N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 24875288) has the molecular formula C31H28F7N3O4 and a molecular weight of 639.57 g/mol. Its IUPAC name is 4-fluoro-N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]-2-(trifluoromethyl)benzamide
PubChem CID24875288
Molecular FormulaC31H28F7N3O4
Molecular Weight639.57 g/mol
Exact Mass639.20
IUPAC Name4-fluoro-N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]-2-(trifluoromethyl)benzamide
SMILESCC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)c2ccc(F)cc2C(F)(F)F)CCc2ccccc21
InChIInChI=1S/C31H28F7N3O4/c1-17(2)41-25-9-5-3-7-18(25)11-14-23(29(41)44)39-28(43)24(15-19-8-4-6-10-26(19)45-31(36,37)38)40-27(42)21-13-12-20(32)16-22(21)30(33,34)35/h3-10,12-13,16-17,23-24H,11,14-15H2,1-2H3,(H,39,43)(H,40,42)/t23-,24-/m1/s1
InChIKeyVXUBRCBAJNNPKV-DNQXCXABSA-N
XLogP5.96
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.57
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

Arylaminoethyl amide, 5k
CID 23648321
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-3-(2,3,4,5,6-pentafluorophenyl)propanamide
CID 23648331
N-[2-(4-fluoroanilino)-2-oxoethyl]-3-(2-methoxyphenyl)-N-methylpropanamide
CID 18112685
[(R)-1-((R)-1-isopropyl-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-ylcarbamoyl)-2-(2-trifluoromethoxy-phenyl)-ethyl]-carbamic acid tert-butyl Ester
CID 23661730
tert-butyl N-[(2R)-1-[[(3R)-7-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate
CID 24874622
tert-butyl N-[(2R)-1-[[(3R)-7,9-difluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate
CID 24874708
tert-butyl N-[(2R)-1-[[(3R)-8-fluoro-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate
CID 24874831
N-((R)-1-((R)-1-isopropyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-1-oxo-3-(2-(trifluoromethoxy)phenyl)propan-2-yl)-2-(trifluoromethyl)benzamide
CID 24875200
N-[3-(4-Dimethylaminomethyl-phenylcarbamoyl)-benzyl]-4-methoxy-3-trifluoromethyl-benzamide
CID 25054309
tert-butyl (R)-1-((S)-1-isopropyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-1-oxo-3-(2-(trifluoromethoxy)phenyl)propan-2-ylcarbamate
CID 44442675
N-((R)-1-((R)-7-chloro-1-isopropyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-1-oxo-3-(2-(trifluoromethoxy)phenyl)propan-2-yl)-4-fluoro-2-(trifluoromethyl)benzamide
CID 44444186
4-fluoro-N-[1-[2-(4-methoxyanilino)benzoyl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide
CID 156019869

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-fluoro-N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]-2-(trifluoromethyl)benzamide (CID 24875288) is 4-fluoro-N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-fluoro-N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-fluoro-N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]-2-(trifluoromethyl)benzamide is CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)c2ccc(F)cc2C(F)(F)F)CCc2ccccc21.
What is the InChIKey of 4-fluoro-N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is VXUBRCBAJNNPKV-DNQXCXABSA-N. The full InChI is InChI=1S/C31H28F7N3O4/c1-17(2)41-25-9-5-3-7-18(25)11-14-23(29(41)44)39-28(43)24(15-19-8-4-6-10-26(19)45-31(36,37)38)40-27(42)21-13-12-20(32)16-22(21)30(33,34)35/h3-10,12-13,16-17,23-24H,11,14-15H2,1-2H3,(H,39,43)(H,40,42)/t23-,24-/m1/s1.
What are the key properties of 4-fluoro-N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]-2-(trifluoromethyl)benzamide?
4-fluoro-N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 639.57 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 24875288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).