(3R)-N'-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(2-methylpropyl)pentanediamide

C25H32ClF3N4O2 — CID 163267058

About (3R)-N'-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(2-methylpropyl)pentanediamide

(3R)-N'-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(2-methylpropyl)pentanediamide (PubChem CID 163267058) has the molecular formula C25H32ClF3N4O2 and a molecular weight of 513.00 g/mol. Its IUPAC name is (3R)-N'-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(2-methylpropyl)pentanediamide.

Molecular Properties

• Compound Name: (3R)-N'-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(2-methylpropyl)pentanediamide
• PubChem CID: 163267058
• Molecular Formula: C25H32ClF3N4O2
• Molecular Weight: 513.00 g/mol
• Exact Mass: 512.22
• IUPAC Name: (3R)-N'-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(2-methylpropyl)pentanediamide
• SMILES: CC(C)C[C@H](CC(N)=O)CC(=O)NC1CCC(Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)CC1
• InChI: InChI=1S/C25H32ClF3N4O2/c1-14(2)9-15(10-23(30)34)11-24(35)32-18-6-4-17(5-7-18)31-21-13-22(25(27,28)29)33-20-8-3-16(26)12-19(20)21/h3,8,12-15,17-18H,4-7,9-11H2,1-2H3,(H2,30,34)(H,31,33)(H,32,35)/t15-,17?,18?/m1/s1
• InChIKey: AHCCHGACEZWIKL-FAEJEUNOSA-N
• XLogP: 5.67
• TPSA: 97.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.00
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(2-methylpropyl)pentanediamide?

The IUPAC name of (3R)-N'-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(2-methylpropyl)pentanediamide (CID 163267058) is (3R)-N'-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(2-methylpropyl)pentanediamide.

What is the SMILES notation for (3R)-N'-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(2-methylpropyl)pentanediamide?

The canonical SMILES for (3R)-N'-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(2-methylpropyl)pentanediamide is CC(C)C[C@H](CC(N)=O)CC(=O)NC1CCC(Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)CC1.

What is the InChIKey of (3R)-N'-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(2-methylpropyl)pentanediamide?

The InChIKey is AHCCHGACEZWIKL-FAEJEUNOSA-N. The full InChI is InChI=1S/C25H32ClF3N4O2/c1-14(2)9-15(10-23(30)34)11-24(35)32-18-6-4-17(5-7-18)31-21-13-22(25(27,28)29)33-20-8-3-16(26)12-19(20)21/h3,8,12-15,17-18H,4-7,9-11H2,1-2H3,(H2,30,34)(H,31,33)(H,32,35)/t15-,17?,18?/m1/s1.

What are the key properties of (3R)-N'-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(2-methylpropyl)pentanediamide?

(3R)-N'-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(2-methylpropyl)pentanediamide has a molecular weight of 513.00 g/mol, XLogP of 5.67, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N'-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(2-methylpropyl)pentanediamide is sourced from PubChem (CID 163267058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).