(2S,4R)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide

C29H34F4N4O4 — CID 118109814

IUPAC(2S,4R)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESO=C(NC(=O)[C@@H]1C[C@@H](O)CN1)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)cc1F
InChIInChI=1S/C29H34F4N4O4/c30-23-12-19(2-4-22(23)26(39)36-27(40)25-13-20(38)14-34-25)24-5-3-21(15-35-24)41-16-18-6-10-37(11-7-18)17-28(8-1-9-28)29(31,32)33/h2-5,12,15,18,20,25,34,38H,1,6-11,13-14,16-17H2,(H,36,39,40)/t20-,25+/m1/s1
InChIKeyUOPTVQUVWPAWPB-NLFFAJNJSA-N
MW578.61 g/mol
LogP3.69
Rot. Bonds8

About (2S,4R)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 118109814) has the molecular formula C29H34F4N4O4 and a molecular weight of 578.61 g/mol. Its IUPAC name is (2S,4R)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID118109814
Molecular FormulaC29H34F4N4O4
Molecular Weight578.61 g/mol
Exact Mass578.25
IUPAC Name(2S,4R)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESO=C(NC(=O)[C@@H]1C[C@@H](O)CN1)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)cc1F
InChIInChI=1S/C29H34F4N4O4/c30-23-12-19(2-4-22(23)26(39)36-27(40)25-13-20(38)14-34-25)24-5-3-21(15-35-24)41-16-18-6-10-37(11-7-18)17-28(8-1-9-28)29(31,32)33/h2-5,12,15,18,20,25,34,38H,1,6-11,13-14,16-17H2,(H,36,39,40)/t20-,25+/m1/s1
InChIKeyUOPTVQUVWPAWPB-NLFFAJNJSA-N
XLogP3.69
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.61
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 118109814) is (2S,4R)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide is O=C(NC(=O)[C@@H]1C[C@@H](O)CN1)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)cc1F.
What is the InChIKey of (2S,4R)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is UOPTVQUVWPAWPB-NLFFAJNJSA-N. The full InChI is InChI=1S/C29H34F4N4O4/c30-23-12-19(2-4-22(23)26(39)36-27(40)25-13-20(38)14-34-25)24-5-3-21(15-35-24)41-16-18-6-10-37(11-7-18)17-28(8-1-9-28)29(31,32)33/h2-5,12,15,18,20,25,34,38H,1,6-11,13-14,16-17H2,(H,36,39,40)/t20-,25+/m1/s1.
What are the key properties of (2S,4R)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 578.61 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 118109814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).