methyl N-[2-(N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]anilino)-2-oxoethyl]carbamate

C26H26ClF3N4O3 — CID 163267151

About methyl N-[2-(N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]anilino)-2-oxoethyl]carbamate

methyl N-[2-(N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]anilino)-2-oxoethyl]carbamate (PubChem CID 163267151) has the molecular formula C26H26ClF3N4O3 and a molecular weight of 534.97 g/mol. Its IUPAC name is methyl N-[2-(N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]anilino)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-(N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]anilino)-2-oxoethyl]carbamate
• PubChem CID: 163267151
• Molecular Formula: C26H26ClF3N4O3
• Molecular Weight: 534.97 g/mol
• Exact Mass: 534.16
• IUPAC Name: methyl N-[2-(N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]anilino)-2-oxoethyl]carbamate
• SMILES: COC(=O)NCC(=O)N(c1ccccc1)C1CCC(Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)CC1
• InChI: InChI=1S/C26H26ClF3N4O3/c1-37-25(36)31-15-24(35)34(18-5-3-2-4-6-18)19-10-8-17(9-11-19)32-22-14-23(26(28,29)30)33-21-12-7-16(27)13-20(21)22/h2-7,12-14,17,19H,8-11,15H2,1H3,(H,31,36)(H,32,33)
• InChIKey: KYRREPMWZGHXEL-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.97
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]anilino)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-(N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]anilino)-2-oxoethyl]carbamate (CID 163267151) is methyl N-[2-(N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]anilino)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-(N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]anilino)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-(N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]anilino)-2-oxoethyl]carbamate is COC(=O)NCC(=O)N(c1ccccc1)C1CCC(Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)CC1.

What is the InChIKey of methyl N-[2-(N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]anilino)-2-oxoethyl]carbamate?

The InChIKey is KYRREPMWZGHXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O3/c1-37-25(36)31-15-24(35)34(18-5-3-2-4-6-18)19-10-8-17(9-11-19)32-22-14-23(26(28,29)30)33-21-12-7-16(27)13-20(21)22/h2-7,12-14,17,19H,8-11,15H2,1H3,(H,31,36)(H,32,33).

What are the key properties of methyl N-[2-(N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]anilino)-2-oxoethyl]carbamate?

methyl N-[2-(N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]anilino)-2-oxoethyl]carbamate has a molecular weight of 534.97 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-(N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]anilino)-2-oxoethyl]carbamate is sourced from PubChem (CID 163267151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).