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

C26H26ClF3N4O3 — CID 163267151

IUPACmethyl N-[2-(N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]anilino)-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N(c1ccccc1)C1CCC(Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)CC1
InChIInChI=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)
InChIKeyKYRREPMWZGHXEL-UHFFFAOYSA-N
MW534.97 g/mol
LogP6.02
Rot. Bonds6

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 Namemethyl N-[2-(N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]anilino)-2-oxoethyl]carbamate
PubChem CID163267151
Molecular FormulaC26H26ClF3N4O3
Molecular Weight534.97 g/mol
Exact Mass534.16
IUPAC Namemethyl N-[2-(N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]anilino)-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N(c1ccccc1)C1CCC(Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)CC1
InChIInChI=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)
InChIKeyKYRREPMWZGHXEL-UHFFFAOYSA-N
XLogP6.02
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.97
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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).