2-acetamido-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(1H-indol-3-yl)propanamide

C29H29ClF3N5O2 — CID 163267228

About 2-acetamido-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(1H-indol-3-yl)propanamide

2-acetamido-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(1H-indol-3-yl)propanamide (PubChem CID 163267228) has the molecular formula C29H29ClF3N5O2 and a molecular weight of 572.03 g/mol. Its IUPAC name is 2-acetamido-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

• Compound Name: 2-acetamido-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(1H-indol-3-yl)propanamide
• PubChem CID: 163267228
• Molecular Formula: C29H29ClF3N5O2
• Molecular Weight: 572.03 g/mol
• Exact Mass: 571.20
• IUPAC Name: 2-acetamido-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(1H-indol-3-yl)propanamide
• SMILES: CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC1CCC(Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)CC1
• InChI: InChI=1S/C29H29ClF3N5O2/c1-16(39)35-26(12-17-15-34-23-5-3-2-4-21(17)23)28(40)37-20-9-7-19(8-10-20)36-25-14-27(29(31,32)33)38-24-11-6-18(30)13-22(24)25/h2-6,11,13-15,19-20,26,34H,7-10,12H2,1H3,(H,35,39)(H,36,38)(H,37,40)
• InChIKey: CTZLBZGICQTOLU-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 98.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.03
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(1H-indol-3-yl)propanamide?

The IUPAC name of 2-acetamido-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(1H-indol-3-yl)propanamide (CID 163267228) is 2-acetamido-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(1H-indol-3-yl)propanamide.

What is the SMILES notation for 2-acetamido-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(1H-indol-3-yl)propanamide?

The canonical SMILES for 2-acetamido-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(1H-indol-3-yl)propanamide is CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC1CCC(Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)CC1.

What is the InChIKey of 2-acetamido-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(1H-indol-3-yl)propanamide?

The InChIKey is CTZLBZGICQTOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3N5O2/c1-16(39)35-26(12-17-15-34-23-5-3-2-4-21(17)23)28(40)37-20-9-7-19(8-10-20)36-25-14-27(29(31,32)33)38-24-11-6-18(30)13-22(24)25/h2-6,11,13-15,19-20,26,34H,7-10,12H2,1H3,(H,35,39)(H,36,38)(H,37,40).

What are the key properties of 2-acetamido-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(1H-indol-3-yl)propanamide?

2-acetamido-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 572.03 g/mol, XLogP of 5.97, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 163267228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).