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

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

(2S)-N-[2-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 90017715) has the molecular formula C30H35F4N3O3 and a molecular weight of 561.62 g/mol. Its IUPAC name is (2S)-N-[2-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S)-N-[2-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
PubChem CID	90017715
Molecular Formula	C30H35F4N3O3
Molecular Weight	561.62 g/mol
Exact Mass	561.26
IUPAC Name	(2S)-N-[2-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
SMILES	O=C(NC(=O)[C@@H]1CCCN1)c1ccccc1-c1ccc(OCC2CCN(CC3(C(F)(F)F)CCC3)CC2)c(F)c1
InChI	InChI=1S/C30H35F4N3O3/c31-24-17-21(22-5-1-2-6-23(22)27(38)36-28(39)25-7-3-14-35-25)8-9-26(24)40-18-20-10-15-37(16-11-20)19-29(12-4-13-29)30(32,33)34/h1-2,5-6,8-9,17,20,25,35H,3-4,7,10-16,18-19H2,(H,36,38,39)/t25-/m0/s1
InChIKey	QOTZUTNLHJOCKP-VWLOTQADSA-N
XLogP	5.32
TPSA	70.67 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.62
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (2S)-N-[2-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide (CID 90017715) is (2S)-N-[2-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[2-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[2-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide is O=C(NC(=O)[C@@H]1CCCN1)c1ccccc1-c1ccc(OCC2CCN(CC3(C(F)(F)F)CCC3)CC2)c(F)c1.

What is the InChIKey of (2S)-N-[2-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide?

The InChIKey is QOTZUTNLHJOCKP-VWLOTQADSA-N. The full InChI is InChI=1S/C30H35F4N3O3/c31-24-17-21(22-5-1-2-6-23(22)27(38)36-28(39)25-7-3-14-35-25)8-9-26(24)40-18-20-10-15-37(16-11-20)19-29(12-4-13-29)30(32,33)34/h1-2,5-6,8-9,17,20,25,35H,3-4,7,10-16,18-19H2,(H,36,38,39)/t25-/m0/s1.

What are the key properties of (2S)-N-[2-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide?

(2S)-N-[2-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 561.62 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90017715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).