3-cyclopropyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]-1-methylpiperidine

C32H40F6N2O3 — CID 142021106

IUPAC3-cyclopropyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]-1-methylpiperidine
SMILESCN1CCC(CC(F)(F)Cc2ccc(OC(F)(F)F)cc2)CC1.O=C(O)C(CC1CC1)N1CCC(c2cccc(F)c2)C1
InChIInChI=1S/C16H20F5NO.C16H20FNO2/c1-22-8-6-13(7-9-22)11-15(17,18)10-12-2-4-14(5-3-12)23-16(19,20)21;17-14-3-1-2-12(9-14)13-6-7-18(10-13)15(16(19)20)8-11-4-5-11/h2-5,13H,6-11H2,1H3;1-3,9,11,13,15H,4-8,10H2,(H,19,20)
InChIKeyAVXUSYOAYGFUHC-UHFFFAOYSA-N
MW614.67 g/mol
LogP7.36
Rot. Bonds10

About 3-cyclopropyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]-1-methylpiperidine

3-cyclopropyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]-1-methylpiperidine (PubChem CID 142021106) has the molecular formula C32H40F6N2O3 and a molecular weight of 614.67 g/mol. Its IUPAC name is 3-cyclopropyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]-1-methylpiperidine.

Molecular Properties

Compound Name3-cyclopropyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]-1-methylpiperidine
PubChem CID142021106
Molecular FormulaC32H40F6N2O3
Molecular Weight614.67 g/mol
Exact Mass614.29
IUPAC Name3-cyclopropyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]-1-methylpiperidine
SMILESCN1CCC(CC(F)(F)Cc2ccc(OC(F)(F)F)cc2)CC1.O=C(O)C(CC1CC1)N1CCC(c2cccc(F)c2)C1
InChIInChI=1S/C16H20F5NO.C16H20FNO2/c1-22-8-6-13(7-9-22)11-15(17,18)10-12-2-4-14(5-3-12)23-16(19,20)21;17-14-3-1-2-12(9-14)13-6-7-18(10-13)15(16(19)20)8-11-4-5-11/h2-5,13H,6-11H2,1H3;1-3,9,11,13,15H,4-8,10H2,(H,19,20)
InChIKeyAVXUSYOAYGFUHC-UHFFFAOYSA-N
XLogP7.36
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]-1-methylpiperidine?
The IUPAC name of 3-cyclopropyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]-1-methylpiperidine (CID 142021106) is 3-cyclopropyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]-1-methylpiperidine.
What is the SMILES notation for 3-cyclopropyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]-1-methylpiperidine?
The canonical SMILES for 3-cyclopropyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]-1-methylpiperidine is CN1CCC(CC(F)(F)Cc2ccc(OC(F)(F)F)cc2)CC1.O=C(O)C(CC1CC1)N1CCC(c2cccc(F)c2)C1.
What is the InChIKey of 3-cyclopropyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]-1-methylpiperidine?
The InChIKey is AVXUSYOAYGFUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F5NO.C16H20FNO2/c1-22-8-6-13(7-9-22)11-15(17,18)10-12-2-4-14(5-3-12)23-16(19,20)21;17-14-3-1-2-12(9-14)13-6-7-18(10-13)15(16(19)20)8-11-4-5-11/h2-5,13H,6-11H2,1H3;1-3,9,11,13,15H,4-8,10H2,(H,19,20).
What are the key properties of 3-cyclopropyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]-1-methylpiperidine?
3-cyclopropyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]-1-methylpiperidine has a molecular weight of 614.67 g/mol, XLogP of 7.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]-1-methylpiperidine is sourced from PubChem (CID 142021106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).