4-[(6R)-2-[[(2R)-1-[2-chloro-4-(trifluoromethyl)phenyl]propan-2-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

C33H29Cl3F3N5O3 — CID 167416542

About 4-[(6R)-2-[[(2R)-1-[2-chloro-4-(trifluoromethyl)phenyl]propan-2-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

4-[(6R)-2-[[(2R)-1-[2-chloro-4-(trifluoromethyl)phenyl]propan-2-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 167416542) has the molecular formula C33H29Cl3F3N5O3 and a molecular weight of 706.98 g/mol. Its IUPAC name is 4-[(6R)-2-[[(2R)-1-[2-chloro-4-(trifluoromethyl)phenyl]propan-2-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(6R)-2-[[(2R)-1-[2-chloro-4-(trifluoromethyl)phenyl]propan-2-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• PubChem CID: 167416542
• Molecular Formula: C33H29Cl3F3N5O3
• Molecular Weight: 706.98 g/mol
• Exact Mass: 705.13
• IUPAC Name: 4-[(6R)-2-[[(2R)-1-[2-chloro-4-(trifluoromethyl)phenyl]propan-2-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-n2c(N[C@H](C)Cc3ccc(C(F)(F)F)cc3Cl)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
• InChI: InChI=1S/C33H29Cl3F3N5O3/c1-17(12-20-4-8-22(15-26(20)35)33(37,38)39)41-32-42-28-16-43(30(46)21-7-11-25(34)27(36)14-21)18(2)13-24(28)31(47)44(32)23-9-5-19(6-10-23)29(45)40-3/h4-11,14-15,17-18H,12-13,16H2,1-3H3,(H,40,45)(H,41,42)/t17-,18-/m1/s1
• InChIKey: YCHJRYUERBVPDJ-QZTJIDSGSA-N
• XLogP: 7.20
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.98
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-2-[[(2R)-1-[2-chloro-4-(trifluoromethyl)phenyl]propan-2-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The IUPAC name of 4-[(6R)-2-[[(2R)-1-[2-chloro-4-(trifluoromethyl)phenyl]propan-2-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 167416542) is 4-[(6R)-2-[[(2R)-1-[2-chloro-4-(trifluoromethyl)phenyl]propan-2-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

What is the SMILES notation for 4-[(6R)-2-[[(2R)-1-[2-chloro-4-(trifluoromethyl)phenyl]propan-2-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The canonical SMILES for 4-[(6R)-2-[[(2R)-1-[2-chloro-4-(trifluoromethyl)phenyl]propan-2-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(N[C@H](C)Cc3ccc(C(F)(F)F)cc3Cl)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1.

What is the InChIKey of 4-[(6R)-2-[[(2R)-1-[2-chloro-4-(trifluoromethyl)phenyl]propan-2-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The InChIKey is YCHJRYUERBVPDJ-QZTJIDSGSA-N. The full InChI is InChI=1S/C33H29Cl3F3N5O3/c1-17(12-20-4-8-22(15-26(20)35)33(37,38)39)41-32-42-28-16-43(30(46)21-7-11-25(34)27(36)14-21)18(2)13-24(28)31(47)44(32)23-9-5-19(6-10-23)29(45)40-3/h4-11,14-15,17-18H,12-13,16H2,1-3H3,(H,40,45)(H,41,42)/t17-,18-/m1/s1.

What are the key properties of 4-[(6R)-2-[[(2R)-1-[2-chloro-4-(trifluoromethyl)phenyl]propan-2-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

4-[(6R)-2-[[(2R)-1-[2-chloro-4-(trifluoromethyl)phenyl]propan-2-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 706.98 g/mol, XLogP of 7.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R)-2-[[(2R)-1-[2-chloro-4-(trifluoromethyl)phenyl]propan-2-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 167416542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).