[6-(trifluoromethyl)-3-pyridinyl] N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

C29H31Cl2F3N4O4 — CID 75988757

About [6-(trifluoromethyl)-3-pyridinyl] N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

[6-(trifluoromethyl)-3-pyridinyl] N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 75988757) has the molecular formula C29H31Cl2F3N4O4 and a molecular weight of 627.49 g/mol. Its IUPAC name is [6-(trifluoromethyl)-3-pyridinyl] N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [6-(trifluoromethyl)-3-pyridinyl] N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
• PubChem CID: 75988757
• Molecular Formula: C29H31Cl2F3N4O4
• Molecular Weight: 627.49 g/mol
• Exact Mass: 626.17
• IUPAC Name: [6-(trifluoromethyl)-3-pyridinyl] N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
• SMILES: CN(C(=O)Oc1ccc(C(F)(F)F)nc1)C1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CC1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C29H31Cl2F3N4O4/c1-28(9-10-28)26(40)37-11-7-17(8-12-37)25(39)38-15-20(18-3-5-21(30)22(31)13-18)23(16-38)36(2)27(41)42-19-4-6-24(35-14-19)29(32,33)34/h3-6,13-14,17,20,23H,7-12,15-16H2,1-2H3
• InChIKey: CLLSKCLWXKANJB-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 83.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.49
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-(trifluoromethyl)-3-pyridinyl] N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?

The IUPAC name of [6-(trifluoromethyl)-3-pyridinyl] N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 75988757) is [6-(trifluoromethyl)-3-pyridinyl] N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for [6-(trifluoromethyl)-3-pyridinyl] N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?

The canonical SMILES for [6-(trifluoromethyl)-3-pyridinyl] N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)Oc1ccc(C(F)(F)F)nc1)C1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CC1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of [6-(trifluoromethyl)-3-pyridinyl] N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?

The InChIKey is CLLSKCLWXKANJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2F3N4O4/c1-28(9-10-28)26(40)37-11-7-17(8-12-37)25(39)38-15-20(18-3-5-21(30)22(31)13-18)23(16-38)36(2)27(41)42-19-4-6-24(35-14-19)29(32,33)34/h3-6,13-14,17,20,23H,7-12,15-16H2,1-2H3.

What are the key properties of [6-(trifluoromethyl)-3-pyridinyl] N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?

[6-(trifluoromethyl)-3-pyridinyl] N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 627.49 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(trifluoromethyl)-3-pyridinyl] N-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 75988757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).