ethane;[3-(2-fluoro-6-methoxyphenyl)pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone;4-(trifluoromethyl)phenol

C36H42F7N3O4 — CID 143604039

IUPACethane;[3-(2-fluoro-6-methoxyphenyl)pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone;4-(trifluoromethyl)phenol
SMILESCC.CCCC1C(C(=O)N2CCC(c3c(F)cccc3OC)C2)CCCN1C(=O)c1cnccc1C(F)(F)F.Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H31F4N3O3.C7H5F3O.C2H6/c1-3-6-22-18(7-5-13-34(22)26(36)19-15-32-12-10-20(19)27(29,30)31)25(35)33-14-11-17(16-33)24-21(28)8-4-9-23(24)37-2;8-7(9,10)5-1-3-6(11)4-2-5;1-2/h4,8-10,12,15,17-18,22H,3,5-7,11,13-14,16H2,1-2H3;1-4,11H;1-2H3
InChIKeyCNCGSQABVXDFLG-UHFFFAOYSA-N
MW713.74 g/mol
LogP8.72
Rot. Bonds6

About ethane;[3-(2-fluoro-6-methoxyphenyl)pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone;4-(trifluoromethyl)phenol

ethane;[3-(2-fluoro-6-methoxyphenyl)pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone;4-(trifluoromethyl)phenol (PubChem CID 143604039) has the molecular formula C36H42F7N3O4 and a molecular weight of 713.74 g/mol. Its IUPAC name is ethane;[3-(2-fluoro-6-methoxyphenyl)pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone;4-(trifluoromethyl)phenol.

Molecular Properties

Compound Nameethane;[3-(2-fluoro-6-methoxyphenyl)pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone;4-(trifluoromethyl)phenol
PubChem CID143604039
Molecular FormulaC36H42F7N3O4
Molecular Weight713.74 g/mol
Exact Mass713.31
IUPAC Nameethane;[3-(2-fluoro-6-methoxyphenyl)pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone;4-(trifluoromethyl)phenol
SMILESCC.CCCC1C(C(=O)N2CCC(c3c(F)cccc3OC)C2)CCCN1C(=O)c1cnccc1C(F)(F)F.Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H31F4N3O3.C7H5F3O.C2H6/c1-3-6-22-18(7-5-13-34(22)26(36)19-15-32-12-10-20(19)27(29,30)31)25(35)33-14-11-17(16-33)24-21(28)8-4-9-23(24)37-2;8-7(9,10)5-1-3-6(11)4-2-5;1-2/h4,8-10,12,15,17-18,22H,3,5-7,11,13-14,16H2,1-2H3;1-4,11H;1-2H3
InChIKeyCNCGSQABVXDFLG-UHFFFAOYSA-N
XLogP8.72
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.74
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethane;[3-(2-fluoro-6-methoxyphenyl)pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone;4-(trifluoromethyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;[3-(2-fluoro-6-methoxyphenyl)pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone;4-(trifluoromethyl)phenol?
The IUPAC name of ethane;[3-(2-fluoro-6-methoxyphenyl)pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone;4-(trifluoromethyl)phenol (CID 143604039) is ethane;[3-(2-fluoro-6-methoxyphenyl)pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone;4-(trifluoromethyl)phenol.
What is the SMILES notation for ethane;[3-(2-fluoro-6-methoxyphenyl)pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone;4-(trifluoromethyl)phenol?
The canonical SMILES for ethane;[3-(2-fluoro-6-methoxyphenyl)pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone;4-(trifluoromethyl)phenol is CC.CCCC1C(C(=O)N2CCC(c3c(F)cccc3OC)C2)CCCN1C(=O)c1cnccc1C(F)(F)F.Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethane;[3-(2-fluoro-6-methoxyphenyl)pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone;4-(trifluoromethyl)phenol?
The InChIKey is CNCGSQABVXDFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F4N3O3.C7H5F3O.C2H6/c1-3-6-22-18(7-5-13-34(22)26(36)19-15-32-12-10-20(19)27(29,30)31)25(35)33-14-11-17(16-33)24-21(28)8-4-9-23(24)37-2;8-7(9,10)5-1-3-6(11)4-2-5;1-2/h4,8-10,12,15,17-18,22H,3,5-7,11,13-14,16H2,1-2H3;1-4,11H;1-2H3.
What are the key properties of ethane;[3-(2-fluoro-6-methoxyphenyl)pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone;4-(trifluoromethyl)phenol?
ethane;[3-(2-fluoro-6-methoxyphenyl)pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone;4-(trifluoromethyl)phenol has a molecular weight of 713.74 g/mol, XLogP of 8.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[3-(2-fluoro-6-methoxyphenyl)pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone;4-(trifluoromethyl)phenol is sourced from PubChem (CID 143604039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).