methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]carbamate

C28H33F6N3O2 — CID 11505005

About methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]carbamate

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]carbamate (PubChem CID 11505005) has the molecular formula C28H33F6N3O2 and a molecular weight of 557.58 g/mol. Its IUPAC name is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]carbamate
• PubChem CID: 11505005
• Molecular Formula: C28H33F6N3O2
• Molecular Weight: 557.58 g/mol
• Exact Mass: 557.25
• IUPAC Name: methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]carbamate
• SMILES: CCN(CC1CCCC1)c1nc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC)CCC2
• InChI: InChI=1S/C28H33F6N3O2/c1-3-36(15-18-7-4-5-8-18)25-21(13-20-9-6-10-24(20)35-25)17-37(26(38)39-2)16-19-11-22(27(29,30)31)14-23(12-19)28(32,33)34/h11-14,18H,3-10,15-17H2,1-2H3
• InChIKey: UKOZMNJXQJEMNS-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 45.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]carbamate?

The IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]carbamate (CID 11505005) is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]carbamate.

What is the SMILES notation for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]carbamate?

The canonical SMILES for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]carbamate is CCN(CC1CCCC1)c1nc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC)CCC2.

What is the InChIKey of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]carbamate?

The InChIKey is UKOZMNJXQJEMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F6N3O2/c1-3-36(15-18-7-4-5-8-18)25-21(13-20-9-6-10-24(20)35-25)17-37(26(38)39-2)16-19-11-22(27(29,30)31)14-23(12-19)28(32,33)34/h11-14,18H,3-10,15-17H2,1-2H3.

What are the key properties of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]carbamate?

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]carbamate has a molecular weight of 557.58 g/mol, XLogP of 7.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]carbamate is sourced from PubChem (CID 11505005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).