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

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

(2S)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 118110012) has the molecular formula C29H34F4N4O3 and a molecular weight of 562.61 g/mol. Its IUPAC name is (2S)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
PubChem CID	118110012
Molecular Formula	C29H34F4N4O3
Molecular Weight	562.61 g/mol
Exact Mass	562.26
IUPAC Name	(2S)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
SMILES	O=C(NC(=O)[C@@H]1CCCN1)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)cc1F
InChI	InChI=1S/C29H34F4N4O3/c30-23-15-20(4-6-22(23)26(38)36-27(39)25-3-1-12-34-25)24-7-5-21(16-35-24)40-17-19-8-13-37(14-9-19)18-28(10-2-11-28)29(31,32)33/h4-7,15-16,19,25,34H,1-3,8-14,17-18H2,(H,36,38,39)/t25-/m0/s1
InChIKey	UNLORSQSYRKIAV-VWLOTQADSA-N
XLogP	4.72
TPSA	83.56 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.61
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide (CID 118110012) is (2S)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide is O=C(NC(=O)[C@@H]1CCCN1)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)cc1F.

What is the InChIKey of (2S)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide?

The InChIKey is UNLORSQSYRKIAV-VWLOTQADSA-N. The full InChI is InChI=1S/C29H34F4N4O3/c30-23-15-20(4-6-22(23)26(38)36-27(39)25-3-1-12-34-25)24-7-5-21(16-35-24)40-17-19-8-13-37(14-9-19)18-28(10-2-11-28)29(31,32)33/h4-7,15-16,19,25,34H,1-3,8-14,17-18H2,(H,36,38,39)/t25-/m0/s1.

What are the key properties of (2S)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide?

(2S)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 562.61 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118110012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).