5-(3-cyclopropyloxyphenyl)-3-[methyl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

C29H27F6N3O2 — CID 87580416

IUPAC5-(3-cyclopropyloxyphenyl)-3-[methyl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCN(CCc1ccc(C(F)(F)F)nc1)C1CC(c2cccc(OC3CC3)c2)N(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C29H27F6N3O2/c1-37(14-13-18-5-12-26(36-17-18)29(33,34)35)25-16-24(19-3-2-4-23(15-19)40-22-10-11-22)38(27(25)39)21-8-6-20(7-9-21)28(30,31)32/h2-9,12,15,17,22,24-25H,10-11,13-14,16H2,1H3
InChIKeyZJJGSXPBFVJQIS-UHFFFAOYSA-N
MW563.54 g/mol
LogP6.68
Rot. Bonds8

About 5-(3-cyclopropyloxyphenyl)-3-[methyl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

5-(3-cyclopropyloxyphenyl)-3-[methyl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 87580416) has the molecular formula C29H27F6N3O2 and a molecular weight of 563.54 g/mol. Its IUPAC name is 5-(3-cyclopropyloxyphenyl)-3-[methyl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-(3-cyclopropyloxyphenyl)-3-[methyl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID87580416
Molecular FormulaC29H27F6N3O2
Molecular Weight563.54 g/mol
Exact Mass563.20
IUPAC Name5-(3-cyclopropyloxyphenyl)-3-[methyl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCN(CCc1ccc(C(F)(F)F)nc1)C1CC(c2cccc(OC3CC3)c2)N(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C29H27F6N3O2/c1-37(14-13-18-5-12-26(36-17-18)29(33,34)35)25-16-24(19-3-2-4-23(15-19)40-22-10-11-22)38(27(25)39)21-8-6-20(7-9-21)28(30,31)32/h2-9,12,15,17,22,24-25H,10-11,13-14,16H2,1H3
InChIKeyZJJGSXPBFVJQIS-UHFFFAOYSA-N
XLogP6.68
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.54
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyclopropyloxyphenyl)-3-[methyl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 5-(3-cyclopropyloxyphenyl)-3-[methyl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 87580416) is 5-(3-cyclopropyloxyphenyl)-3-[methyl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 5-(3-cyclopropyloxyphenyl)-3-[methyl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 5-(3-cyclopropyloxyphenyl)-3-[methyl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is CN(CCc1ccc(C(F)(F)F)nc1)C1CC(c2cccc(OC3CC3)c2)N(c2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of 5-(3-cyclopropyloxyphenyl)-3-[methyl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is ZJJGSXPBFVJQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F6N3O2/c1-37(14-13-18-5-12-26(36-17-18)29(33,34)35)25-16-24(19-3-2-4-23(15-19)40-22-10-11-22)38(27(25)39)21-8-6-20(7-9-21)28(30,31)32/h2-9,12,15,17,22,24-25H,10-11,13-14,16H2,1H3.
What are the key properties of 5-(3-cyclopropyloxyphenyl)-3-[methyl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
5-(3-cyclopropyloxyphenyl)-3-[methyl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 563.54 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyclopropyloxyphenyl)-3-[methyl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 87580416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).