methyl 1-[2-[(4R)-1-[(3S,4S)-4-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-3-methylpyrrolidine-3-carbonyl]-4-methylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C34H44F3N3O3 — CID 144968601

About methyl 1-[2-[(4R)-1-[(3S,4S)-4-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-3-methylpyrrolidine-3-carbonyl]-4-methylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

methyl 1-[2-[(4R)-1-[(3S,4S)-4-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-3-methylpyrrolidine-3-carbonyl]-4-methylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 144968601) has the molecular formula C34H44F3N3O3 and a molecular weight of 599.74 g/mol. Its IUPAC name is methyl 1-[2-[(4R)-1-[(3S,4S)-4-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-3-methylpyrrolidine-3-carbonyl]-4-methylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[(4R)-1-[(3S,4S)-4-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-3-methylpyrrolidine-3-carbonyl]-4-methylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
• PubChem CID: 144968601
• Molecular Formula: C34H44F3N3O3
• Molecular Weight: 599.74 g/mol
• Exact Mass: 599.33
• IUPAC Name: methyl 1-[2-[(4R)-1-[(3S,4S)-4-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-3-methylpyrrolidine-3-carbonyl]-4-methylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
• SMILES: COC(=O)C1CCN(c2cc(C(F)(F)F)ccc2C2CN(C(=O)[C@]3(C)CNC[C@H]3C3=C(C4CC4)C=CCC3)C[C@@H]2C)CC1
• InChI: InChI=1S/C34H44F3N3O3/c1-21-18-40(32(42)33(2)20-38-17-29(33)26-7-5-4-6-25(26)22-8-9-22)19-28(21)27-11-10-24(34(35,36)37)16-30(27)39-14-12-23(13-15-39)31(41)43-3/h4,6,10-11,16,21-23,28-29,38H,5,7-9,12-15,17-20H2,1-3H3/t21-,28?,29-,33+/m0/s1
• InChIKey: WAROKKFXVFEYCS-IILQRZDKSA-N
• XLogP: 5.94
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.74
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(4R)-1-[(3S,4S)-4-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-3-methylpyrrolidine-3-carbonyl]-4-methylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[2-[(4R)-1-[(3S,4S)-4-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-3-methylpyrrolidine-3-carbonyl]-4-methylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 144968601) is methyl 1-[2-[(4R)-1-[(3S,4S)-4-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-3-methylpyrrolidine-3-carbonyl]-4-methylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[2-[(4R)-1-[(3S,4S)-4-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-3-methylpyrrolidine-3-carbonyl]-4-methylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[2-[(4R)-1-[(3S,4S)-4-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-3-methylpyrrolidine-3-carbonyl]-4-methylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is COC(=O)C1CCN(c2cc(C(F)(F)F)ccc2C2CN(C(=O)[C@]3(C)CNC[C@H]3C3=C(C4CC4)C=CCC3)C[C@@H]2C)CC1.

What is the InChIKey of methyl 1-[2-[(4R)-1-[(3S,4S)-4-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-3-methylpyrrolidine-3-carbonyl]-4-methylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

The InChIKey is WAROKKFXVFEYCS-IILQRZDKSA-N. The full InChI is InChI=1S/C34H44F3N3O3/c1-21-18-40(32(42)33(2)20-38-17-29(33)26-7-5-4-6-25(26)22-8-9-22)19-28(21)27-11-10-24(34(35,36)37)16-30(27)39-14-12-23(13-15-39)31(41)43-3/h4,6,10-11,16,21-23,28-29,38H,5,7-9,12-15,17-20H2,1-3H3/t21-,28?,29-,33+/m0/s1.

What are the key properties of methyl 1-[2-[(4R)-1-[(3S,4S)-4-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-3-methylpyrrolidine-3-carbonyl]-4-methylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

methyl 1-[2-[(4R)-1-[(3S,4S)-4-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-3-methylpyrrolidine-3-carbonyl]-4-methylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 599.74 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[(4R)-1-[(3S,4S)-4-(2-cyclopropylcyclohexa-1,3-dien-1-yl)-3-methylpyrrolidine-3-carbonyl]-4-methylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 144968601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).