N-[1-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-4-fluoro-2-(trifluoromethyl)benzamide

C31H21F10N3O4 — CID 75150278

IUPACN-[1-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESO=C1CC(NC(=O)C2(NC(=O)c3ccc(F)cc3C(F)(F)F)CC2)C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C31H21F10N3O4/c32-18-5-6-19(21(12-18)31(39,40)41)25(46)43-28(7-8-28)27(48)42-22-13-24(45)20-3-1-2-4-23(20)44(26(22)47)14-15-9-16(29(33,34)35)11-17(10-15)30(36,37)38/h1-6,9-12,22H,7-8,13-14H2,(H,42,48)(H,43,46)
InChIKeyHHHWKOPLTFDKSX-UHFFFAOYSA-N
MW689.51 g/mol
LogP6.45
Rot. Bonds6

About N-[1-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-4-fluoro-2-(trifluoromethyl)benzamide

N-[1-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-4-fluoro-2-(trifluoromethyl)benzamide (PubChem CID 75150278) has the molecular formula C31H21F10N3O4 and a molecular weight of 689.51 g/mol. Its IUPAC name is N-[1-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-4-fluoro-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-4-fluoro-2-(trifluoromethyl)benzamide
PubChem CID75150278
Molecular FormulaC31H21F10N3O4
Molecular Weight689.51 g/mol
Exact Mass689.14
IUPAC NameN-[1-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESO=C1CC(NC(=O)C2(NC(=O)c3ccc(F)cc3C(F)(F)F)CC2)C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C31H21F10N3O4/c32-18-5-6-19(21(12-18)31(39,40)41)25(46)43-28(7-8-28)27(48)42-22-13-24(45)20-3-1-2-4-23(20)44(26(22)47)14-15-9-16(29(33,34)35)11-17(10-15)30(36,37)38/h1-6,9-12,22H,7-8,13-14H2,(H,42,48)(H,43,46)
InChIKeyHHHWKOPLTFDKSX-UHFFFAOYSA-N
XLogP6.45
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.51
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-4-fluoro-2-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-4-fluoro-2-(trifluoromethyl)benzamide (CID 75150278) is N-[1-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-4-fluoro-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-4-fluoro-2-(trifluoromethyl)benzamide is O=C1CC(NC(=O)C2(NC(=O)c3ccc(F)cc3C(F)(F)F)CC2)C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of N-[1-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The InChIKey is HHHWKOPLTFDKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F10N3O4/c32-18-5-6-19(21(12-18)31(39,40)41)25(46)43-28(7-8-28)27(48)42-22-13-24(45)20-3-1-2-4-23(20)44(26(22)47)14-15-9-16(29(33,34)35)11-17(10-15)30(36,37)38/h1-6,9-12,22H,7-8,13-14H2,(H,42,48)(H,43,46).
What are the key properties of N-[1-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-4-fluoro-2-(trifluoromethyl)benzamide?
N-[1-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-4-fluoro-2-(trifluoromethyl)benzamide has a molecular weight of 689.51 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dioxo-3,4-dihydro-1-benzazepin-3-yl]carbamoyl]cyclopropyl]-4-fluoro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 75150278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).