2-amino-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-3,6-difluorobenzamide

C30H26ClF5N4O3 — CID 164875811

About 2-amino-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-3,6-difluorobenzamide

2-amino-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-3,6-difluorobenzamide (PubChem CID 164875811) has the molecular formula C30H26ClF5N4O3 and a molecular weight of 621.01 g/mol. Its IUPAC name is 2-amino-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-3,6-difluorobenzamide.

Molecular Properties

• Compound Name: 2-amino-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-3,6-difluorobenzamide
• PubChem CID: 164875811
• Molecular Formula: C30H26ClF5N4O3
• Molecular Weight: 621.01 g/mol
• Exact Mass: 620.16
• IUPAC Name: 2-amino-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-3,6-difluorobenzamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(F)c(N)c(C(N)=O)c(F)c3Cl)n2)cc1
• InChI: InChI=1S/C30H26ClF5N4O3/c1-15-12-20(40(13-16-4-8-18(42-2)9-5-16)14-17-6-10-19(43-3)11-7-17)39-28(23(15)30(34,35)36)21-24(31)25(32)22(29(38)41)27(37)26(21)33/h4-12H,13-14,37H2,1-3H3,(H2,38,41)
• InChIKey: IXFDTXTYUZJLRA-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 103.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.01
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-3,6-difluorobenzamide?

The IUPAC name of 2-amino-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-3,6-difluorobenzamide (CID 164875811) is 2-amino-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-3,6-difluorobenzamide.

What is the SMILES notation for 2-amino-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-3,6-difluorobenzamide?

The canonical SMILES for 2-amino-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-3,6-difluorobenzamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3c(F)c(N)c(C(N)=O)c(F)c3Cl)n2)cc1.

What is the InChIKey of 2-amino-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-3,6-difluorobenzamide?

The InChIKey is IXFDTXTYUZJLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF5N4O3/c1-15-12-20(40(13-16-4-8-18(42-2)9-5-16)14-17-6-10-19(43-3)11-7-17)39-28(23(15)30(34,35)36)21-24(31)25(32)22(29(38)41)27(37)26(21)33/h4-12H,13-14,37H2,1-3H3,(H2,38,41).

What are the key properties of 2-amino-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-3,6-difluorobenzamide?

2-amino-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-3,6-difluorobenzamide has a molecular weight of 621.01 g/mol, XLogP of 6.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-chloro-3,6-difluorobenzamide is sourced from PubChem (CID 164875811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).