3-chloro-N-[1-[[2-(dimethylamino)acetyl]amino]-3-[4-[1-(3-oxobutyl)imidazol-4-yl]phenyl]propan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide

C30H35ClF3N5O4 — CID 69179447

About 3-chloro-N-[1-[[2-(dimethylamino)acetyl]amino]-3-[4-[1-(3-oxobutyl)imidazol-4-yl]phenyl]propan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide

3-chloro-N-[1-[[2-(dimethylamino)acetyl]amino]-3-[4-[1-(3-oxobutyl)imidazol-4-yl]phenyl]propan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide (PubChem CID 69179447) has the molecular formula C30H35ClF3N5O4 and a molecular weight of 622.09 g/mol. Its IUPAC name is 3-chloro-N-[1-[[2-(dimethylamino)acetyl]amino]-3-[4-[1-(3-oxobutyl)imidazol-4-yl]phenyl]propan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[1-[[2-(dimethylamino)acetyl]amino]-3-[4-[1-(3-oxobutyl)imidazol-4-yl]phenyl]propan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide
• PubChem CID: 69179447
• Molecular Formula: C30H35ClF3N5O4
• Molecular Weight: 622.09 g/mol
• Exact Mass: 621.23
• IUPAC Name: 3-chloro-N-[1-[[2-(dimethylamino)acetyl]amino]-3-[4-[1-(3-oxobutyl)imidazol-4-yl]phenyl]propan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide
• SMILES: CC(=O)CCn1cnc(-c2ccc(CC(CNC(=O)CN(C)C)NC(=O)c3ccc(OC(C)C(F)(F)F)c(Cl)c3)cc2)c1
• InChI: InChI=1S/C30H35ClF3N5O4/c1-19(40)11-12-39-16-26(36-18-39)22-7-5-21(6-8-22)13-24(15-35-28(41)17-38(3)4)37-29(42)23-9-10-27(25(31)14-23)43-20(2)30(32,33)34/h5-10,14,16,18,20,24H,11-13,15,17H2,1-4H3,(H,35,41)(H,37,42)
• InChIKey: LAAFWBRYBRLNCM-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.09
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[[2-(dimethylamino)acetyl]amino]-3-[4-[1-(3-oxobutyl)imidazol-4-yl]phenyl]propan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide?

The IUPAC name of 3-chloro-N-[1-[[2-(dimethylamino)acetyl]amino]-3-[4-[1-(3-oxobutyl)imidazol-4-yl]phenyl]propan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide (CID 69179447) is 3-chloro-N-[1-[[2-(dimethylamino)acetyl]amino]-3-[4-[1-(3-oxobutyl)imidazol-4-yl]phenyl]propan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide.

What is the SMILES notation for 3-chloro-N-[1-[[2-(dimethylamino)acetyl]amino]-3-[4-[1-(3-oxobutyl)imidazol-4-yl]phenyl]propan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide?

The canonical SMILES for 3-chloro-N-[1-[[2-(dimethylamino)acetyl]amino]-3-[4-[1-(3-oxobutyl)imidazol-4-yl]phenyl]propan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide is CC(=O)CCn1cnc(-c2ccc(CC(CNC(=O)CN(C)C)NC(=O)c3ccc(OC(C)C(F)(F)F)c(Cl)c3)cc2)c1.

What is the InChIKey of 3-chloro-N-[1-[[2-(dimethylamino)acetyl]amino]-3-[4-[1-(3-oxobutyl)imidazol-4-yl]phenyl]propan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide?

The InChIKey is LAAFWBRYBRLNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF3N5O4/c1-19(40)11-12-39-16-26(36-18-39)22-7-5-21(6-8-22)13-24(15-35-28(41)17-38(3)4)37-29(42)23-9-10-27(25(31)14-23)43-20(2)30(32,33)34/h5-10,14,16,18,20,24H,11-13,15,17H2,1-4H3,(H,35,41)(H,37,42).

What are the key properties of 3-chloro-N-[1-[[2-(dimethylamino)acetyl]amino]-3-[4-[1-(3-oxobutyl)imidazol-4-yl]phenyl]propan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide?

3-chloro-N-[1-[[2-(dimethylamino)acetyl]amino]-3-[4-[1-(3-oxobutyl)imidazol-4-yl]phenyl]propan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide has a molecular weight of 622.09 g/mol, XLogP of 4.53, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[1-[[2-(dimethylamino)acetyl]amino]-3-[4-[1-(3-oxobutyl)imidazol-4-yl]phenyl]propan-2-yl]-4-(1,1,1-trifluoropropan-2-yloxy)benzamide is sourced from PubChem (CID 69179447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).