3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-fluorophenyl)-N-[(3R)-2-oxoazepan-3-yl]benzamide

C29H24F7N3O3 — CID 71450941

IUPAC3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-fluorophenyl)-N-[(3R)-2-oxoazepan-3-yl]benzamide
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(=O)N[C@@H]2CCCCNC2=O)ccc1-c1ccc(F)cc1
InChIInChI=1S/C29H24F7N3O3/c1-39(27(42)18-12-19(28(31,32)33)15-20(13-18)29(34,35)36)24-14-17(7-10-22(24)16-5-8-21(30)9-6-16)25(40)38-23-4-2-3-11-37-26(23)41/h5-10,12-15,23H,2-4,11H2,1H3,(H,37,41)(H,38,40)/t23-/m1/s1
InChIKeyAZDSYYOXSFTNRY-HSZRJFAPSA-N
MW595.52 g/mol
LogP6.21
Rot. Bonds5

About 3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-fluorophenyl)-N-[(3R)-2-oxoazepan-3-yl]benzamide

3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-fluorophenyl)-N-[(3R)-2-oxoazepan-3-yl]benzamide (PubChem CID 71450941) has the molecular formula C29H24F7N3O3 and a molecular weight of 595.52 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-fluorophenyl)-N-[(3R)-2-oxoazepan-3-yl]benzamide.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-fluorophenyl)-N-[(3R)-2-oxoazepan-3-yl]benzamide
PubChem CID71450941
Molecular FormulaC29H24F7N3O3
Molecular Weight595.52 g/mol
Exact Mass595.17
IUPAC Name3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-fluorophenyl)-N-[(3R)-2-oxoazepan-3-yl]benzamide
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(=O)N[C@@H]2CCCCNC2=O)ccc1-c1ccc(F)cc1
InChIInChI=1S/C29H24F7N3O3/c1-39(27(42)18-12-19(28(31,32)33)15-20(13-18)29(34,35)36)24-14-17(7-10-22(24)16-5-8-21(30)9-6-16)25(40)38-23-4-2-3-11-37-26(23)41/h5-10,12-15,23H,2-4,11H2,1H3,(H,37,41)(H,38,40)/t23-/m1/s1
InChIKeyAZDSYYOXSFTNRY-HSZRJFAPSA-N
XLogP6.21
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.52
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-fluorophenyl)-N-[(3R)-2-oxoazepan-3-yl]benzamide?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-fluorophenyl)-N-[(3R)-2-oxoazepan-3-yl]benzamide (CID 71450941) is 3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-fluorophenyl)-N-[(3R)-2-oxoazepan-3-yl]benzamide.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-fluorophenyl)-N-[(3R)-2-oxoazepan-3-yl]benzamide?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-fluorophenyl)-N-[(3R)-2-oxoazepan-3-yl]benzamide is CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(=O)N[C@@H]2CCCCNC2=O)ccc1-c1ccc(F)cc1.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-fluorophenyl)-N-[(3R)-2-oxoazepan-3-yl]benzamide?
The InChIKey is AZDSYYOXSFTNRY-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H24F7N3O3/c1-39(27(42)18-12-19(28(31,32)33)15-20(13-18)29(34,35)36)24-14-17(7-10-22(24)16-5-8-21(30)9-6-16)25(40)38-23-4-2-3-11-37-26(23)41/h5-10,12-15,23H,2-4,11H2,1H3,(H,37,41)(H,38,40)/t23-/m1/s1.
What are the key properties of 3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-fluorophenyl)-N-[(3R)-2-oxoazepan-3-yl]benzamide?
3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-fluorophenyl)-N-[(3R)-2-oxoazepan-3-yl]benzamide has a molecular weight of 595.52 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-fluorophenyl)-N-[(3R)-2-oxoazepan-3-yl]benzamide is sourced from PubChem (CID 71450941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).