N-[1-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide

C30H28ClF3N6O2 — CID 164787036

About N-[1-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide

N-[1-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide (PubChem CID 164787036) has the molecular formula C30H28ClF3N6O2 and a molecular weight of 597.04 g/mol. Its IUPAC name is N-[1-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 164787036
• Molecular Formula: C30H28ClF3N6O2
• Molecular Weight: 597.04 g/mol
• Exact Mass: 596.19
• IUPAC Name: N-[1-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
• SMILES: O=C(NC(Cc1ccccc1)C(=O)NC1CCC(Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)CC1)c1cnccn1
• InChI: InChI=1S/C30H28ClF3N6O2/c31-19-6-11-23-22(15-19)24(16-27(39-23)30(32,33)34)37-20-7-9-21(10-8-20)38-28(41)25(14-18-4-2-1-3-5-18)40-29(42)26-17-35-12-13-36-26/h1-6,11-13,15-17,20-21,25H,7-10,14H2,(H,37,39)(H,38,41)(H,40,42)
• InChIKey: SHLFIGHZVXCJCR-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 108.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.04
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[1-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide (CID 164787036) is N-[1-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[1-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[1-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide is O=C(NC(Cc1ccccc1)C(=O)NC1CCC(Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)CC1)c1cnccn1.

What is the InChIKey of N-[1-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?

The InChIKey is SHLFIGHZVXCJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N6O2/c31-19-6-11-23-22(15-19)24(16-27(39-23)30(32,33)34)37-20-7-9-21(10-8-20)38-28(41)25(14-18-4-2-1-3-5-18)40-29(42)26-17-35-12-13-36-26/h1-6,11-13,15-17,20-21,25H,7-10,14H2,(H,37,39)(H,38,41)(H,40,42).

What are the key properties of N-[1-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?

N-[1-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide has a molecular weight of 597.04 g/mol, XLogP of 5.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 164787036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).