[(2S)-1-[1-[2,4-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate

C32H34F3N3O4 — CID 66901636

IUPAC[(2S)-1-[1-[2,4-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate
SMILESCc1cc(-c2cccc(OC(F)(F)F)c2)nc(C)c1C(=O)N1CCC(N2CCC[C@H]2COC(=O)c2ccccc2)CC1
InChIInChI=1S/C32H34F3N3O4/c1-21-18-28(24-10-6-12-27(19-24)42-32(33,34)35)36-22(2)29(21)30(39)37-16-13-25(14-17-37)38-15-7-11-26(38)20-41-31(40)23-8-4-3-5-9-23/h3-6,8-10,12,18-19,25-26H,7,11,13-17,20H2,1-2H3/t26-/m0/s1
InChIKeyGFFKTIICAOGJTI-SANMLTNESA-N
MW581.64 g/mol
LogP6.19
Rot. Bonds7

About [(2S)-1-[1-[2,4-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate

[(2S)-1-[1-[2,4-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate (PubChem CID 66901636) has the molecular formula C32H34F3N3O4 and a molecular weight of 581.64 g/mol. Its IUPAC name is [(2S)-1-[1-[2,4-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S)-1-[1-[2,4-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate
PubChem CID66901636
Molecular FormulaC32H34F3N3O4
Molecular Weight581.64 g/mol
Exact Mass581.25
IUPAC Name[(2S)-1-[1-[2,4-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate
SMILESCc1cc(-c2cccc(OC(F)(F)F)c2)nc(C)c1C(=O)N1CCC(N2CCC[C@H]2COC(=O)c2ccccc2)CC1
InChIInChI=1S/C32H34F3N3O4/c1-21-18-28(24-10-6-12-27(19-24)42-32(33,34)35)36-22(2)29(21)30(39)37-16-13-25(14-17-37)38-15-7-11-26(38)20-41-31(40)23-8-4-3-5-9-23/h3-6,8-10,12,18-19,25-26H,7,11,13-17,20H2,1-2H3/t26-/m0/s1
InChIKeyGFFKTIICAOGJTI-SANMLTNESA-N
XLogP6.19
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[1-[2,4-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate?
The IUPAC name of [(2S)-1-[1-[2,4-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate (CID 66901636) is [(2S)-1-[1-[2,4-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate.
What is the SMILES notation for [(2S)-1-[1-[2,4-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate?
The canonical SMILES for [(2S)-1-[1-[2,4-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate is Cc1cc(-c2cccc(OC(F)(F)F)c2)nc(C)c1C(=O)N1CCC(N2CCC[C@H]2COC(=O)c2ccccc2)CC1.
What is the InChIKey of [(2S)-1-[1-[2,4-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate?
The InChIKey is GFFKTIICAOGJTI-SANMLTNESA-N. The full InChI is InChI=1S/C32H34F3N3O4/c1-21-18-28(24-10-6-12-27(19-24)42-32(33,34)35)36-22(2)29(21)30(39)37-16-13-25(14-17-37)38-15-7-11-26(38)20-41-31(40)23-8-4-3-5-9-23/h3-6,8-10,12,18-19,25-26H,7,11,13-17,20H2,1-2H3/t26-/m0/s1.
What are the key properties of [(2S)-1-[1-[2,4-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate?
[(2S)-1-[1-[2,4-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate has a molecular weight of 581.64 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[1-[2,4-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]methyl benzoate is sourced from PubChem (CID 66901636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).