methyl 4-[[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylate

C35H42F3N5O2 — CID 10009549

About methyl 4-[[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylate

methyl 4-[[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 10009549) has the molecular formula C35H42F3N5O2 and a molecular weight of 621.75 g/mol. Its IUPAC name is methyl 4-[[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylate
• PubChem CID: 10009549
• Molecular Formula: C35H42F3N5O2
• Molecular Weight: 621.75 g/mol
• Exact Mass: 621.33
• IUPAC Name: methyl 4-[[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylate
• SMILES: CCN(CC1CCC(C(=O)OC)CC1)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ccn(C)n1)CCCC2
• InChI: InChI=1S/C35H42F3N5O2/c1-4-42(21-24-9-11-27(12-10-24)34(44)45-3)32-19-29-8-6-5-7-28(29)18-30(32)23-43(33-13-14-41(2)40-33)22-26-15-25(20-39)16-31(17-26)35(36,37)38/h13-19,24,27H,4-12,21-23H2,1-3H3
• InChIKey: KHQBHHIHYQPURS-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 74.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.75
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylate (CID 10009549) is methyl 4-[[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylate is CCN(CC1CCC(C(=O)OC)CC1)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ccn(C)n1)CCCC2.

What is the InChIKey of methyl 4-[[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylate?

The InChIKey is KHQBHHIHYQPURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F3N5O2/c1-4-42(21-24-9-11-27(12-10-24)34(44)45-3)32-19-29-8-6-5-7-28(29)18-30(32)23-43(33-13-14-41(2)40-33)22-26-15-25(20-39)16-31(17-26)35(36,37)38/h13-19,24,27H,4-12,21-23H2,1-3H3.

What are the key properties of methyl 4-[[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylate?

methyl 4-[[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylate has a molecular weight of 621.75 g/mol, XLogP of 7.20, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 10009549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).