N-[5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-1-naphthalen-2-yl-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

C30H25ClF6N4O2 — CID 54537111

About N-[5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-1-naphthalen-2-yl-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

N-[5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-1-naphthalen-2-yl-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 54537111) has the molecular formula C30H25ClF6N4O2 and a molecular weight of 623.00 g/mol. Its IUPAC name is N-[5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-1-naphthalen-2-yl-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-1-naphthalen-2-yl-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 54537111
• Molecular Formula: C30H25ClF6N4O2
• Molecular Weight: 623.00 g/mol
• Exact Mass: 622.16
• IUPAC Name: N-[5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-1-naphthalen-2-yl-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
• SMILES: Cc1cc(Cl)nc(NC(=O)CCC(Cc2ccc3ccccc3c2)N(C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C30H25ClF6N4O2/c1-17-11-25(31)39-28(38-17)40-26(42)10-9-24(13-18-7-8-19-5-3-4-6-20(19)12-18)41(2)27(43)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h3-8,11-12,14-16,24H,9-10,13H2,1-2H3,(H,38,39,40,42)
• InChIKey: ZAOCCEQGKLDLSN-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.00
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-1-naphthalen-2-yl-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?

The IUPAC name of N-[5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-1-naphthalen-2-yl-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 54537111) is N-[5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-1-naphthalen-2-yl-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-1-naphthalen-2-yl-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-1-naphthalen-2-yl-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is Cc1cc(Cl)nc(NC(=O)CCC(Cc2ccc3ccccc3c2)N(C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.

What is the InChIKey of N-[5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-1-naphthalen-2-yl-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?

The InChIKey is ZAOCCEQGKLDLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF6N4O2/c1-17-11-25(31)39-28(38-17)40-26(42)10-9-24(13-18-7-8-19-5-3-4-6-20(19)12-18)41(2)27(43)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h3-8,11-12,14-16,24H,9-10,13H2,1-2H3,(H,38,39,40,42).

What are the key properties of N-[5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-1-naphthalen-2-yl-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?

N-[5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-1-naphthalen-2-yl-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 623.00 g/mol, XLogP of 7.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-1-naphthalen-2-yl-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 54537111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).