3-chloro-N-[(2S)-1-[[2-(dimethylamino)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C30H37ClF3N5O4 — CID 16722706

About 3-chloro-N-[(2S)-1-[[2-(dimethylamino)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide

3-chloro-N-[(2S)-1-[[2-(dimethylamino)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 16722706) has the molecular formula C30H37ClF3N5O4 and a molecular weight of 624.10 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-1-[[2-(dimethylamino)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(2S)-1-[[2-(dimethylamino)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• PubChem CID: 16722706
• Molecular Formula: C30H37ClF3N5O4
• Molecular Weight: 624.10 g/mol
• Exact Mass: 623.25
• IUPAC Name: 3-chloro-N-[(2S)-1-[[2-(dimethylamino)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• SMILES: C[C@@H](Oc1ccc(C(=O)N[C@H](CNC(=O)CN(C)C)Cc2ccc(-c3cn(C)c(C(C)(C)O)n3)cc2)cc1Cl)C(F)(F)F
• InChI: InChI=1S/C30H37ClF3N5O4/c1-18(30(32,33)34)43-25-12-11-21(14-23(25)31)27(41)36-22(15-35-26(40)17-38(4)5)13-19-7-9-20(10-8-19)24-16-39(6)28(37-24)29(2,3)42/h7-12,14,16,18,22,42H,13,15,17H2,1-6H3,(H,35,40)(H,36,41)/t18-,22+/m1/s1
• InChIKey: VWBFLMVYXUIWLT-GCJKJVERSA-N
• XLogP: 4.32
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.10
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-1-[[2-(dimethylamino)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The IUPAC name of 3-chloro-N-[(2S)-1-[[2-(dimethylamino)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 16722706) is 3-chloro-N-[(2S)-1-[[2-(dimethylamino)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

What is the SMILES notation for 3-chloro-N-[(2S)-1-[[2-(dimethylamino)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The canonical SMILES for 3-chloro-N-[(2S)-1-[[2-(dimethylamino)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide is C[C@@H](Oc1ccc(C(=O)N[C@H](CNC(=O)CN(C)C)Cc2ccc(-c3cn(C)c(C(C)(C)O)n3)cc2)cc1Cl)C(F)(F)F.

What is the InChIKey of 3-chloro-N-[(2S)-1-[[2-(dimethylamino)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The InChIKey is VWBFLMVYXUIWLT-GCJKJVERSA-N. The full InChI is InChI=1S/C30H37ClF3N5O4/c1-18(30(32,33)34)43-25-12-11-21(14-23(25)31)27(41)36-22(15-35-26(40)17-38(4)5)13-19-7-9-20(10-8-19)24-16-39(6)28(37-24)29(2,3)42/h7-12,14,16,18,22,42H,13,15,17H2,1-6H3,(H,35,40)(H,36,41)/t18-,22+/m1/s1.

What are the key properties of 3-chloro-N-[(2S)-1-[[2-(dimethylamino)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

3-chloro-N-[(2S)-1-[[2-(dimethylamino)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 624.10 g/mol, XLogP of 4.32, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(2S)-1-[[2-(dimethylamino)acetyl]amino]-3-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 16722706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).