1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide

C30H35F4N3O3 — CID 90018803

IUPAC1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1C(=O)c1c(-c2ccccc2)ccc(OCC2CCN(CC3(C(F)(F)F)CCC3)CC2)c1F
InChIInChI=1S/C30H35F4N3O3/c31-26-24(40-18-20-11-16-36(17-12-20)19-29(13-5-14-29)30(32,33)34)10-9-22(21-6-2-1-3-7-21)25(26)28(39)37-15-4-8-23(37)27(35)38/h1-3,6-7,9-10,20,23H,4-5,8,11-19H2,(H2,35,38)
InChIKeyJIGJNLUCDVSFCR-UHFFFAOYSA-N
MW561.62 g/mol
LogP5.41
Rot. Bonds8

About 1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide

1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 90018803) has the molecular formula C30H35F4N3O3 and a molecular weight of 561.62 g/mol. Its IUPAC name is 1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide
PubChem CID90018803
Molecular FormulaC30H35F4N3O3
Molecular Weight561.62 g/mol
Exact Mass561.26
IUPAC Name1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1C(=O)c1c(-c2ccccc2)ccc(OCC2CCN(CC3(C(F)(F)F)CCC3)CC2)c1F
InChIInChI=1S/C30H35F4N3O3/c31-26-24(40-18-20-11-16-36(17-12-20)19-29(13-5-14-29)30(32,33)34)10-9-22(21-6-2-1-3-7-21)25(26)28(39)37-15-4-8-23(37)27(35)38/h1-3,6-7,9-10,20,23H,4-5,8,11-19H2,(H2,35,38)
InChIKeyJIGJNLUCDVSFCR-UHFFFAOYSA-N
XLogP5.41
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.62
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide (CID 90018803) is 1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide is NC(=O)C1CCCN1C(=O)c1c(-c2ccccc2)ccc(OCC2CCN(CC3(C(F)(F)F)CCC3)CC2)c1F.
What is the InChIKey of 1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is JIGJNLUCDVSFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F4N3O3/c31-26-24(40-18-20-11-16-36(17-12-20)19-29(13-5-14-29)30(32,33)34)10-9-22(21-6-2-1-3-7-21)25(26)28(39)37-15-4-8-23(37)27(35)38/h1-3,6-7,9-10,20,23H,4-5,8,11-19H2,(H2,35,38).
What are the key properties of 1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide?
1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 561.62 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-6-phenyl-3-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90018803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).