(2S)-N-[4-[6-[[1-(2,2-difluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide

C27H33F3N4O3 — CID 118109829

IUPAC(2S)-N-[4-[6-[[1-(2,2-difluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide
SMILESCCC(F)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)NC(=O)[C@@H]4CCCN4)c(F)c3)cn2)CC1
InChIInChI=1S/C27H33F3N4O3/c1-2-27(29,30)17-34-12-9-18(10-13-34)16-37-24-8-6-20(15-32-24)19-5-7-21(22(28)14-19)25(35)33-26(36)23-4-3-11-31-23/h5-8,14-15,18,23,31H,2-4,9-13,16-17H2,1H3,(H,33,35,36)/t23-/m0/s1
InChIKeyZHDNADLDWUMJMI-QHCPKHFHSA-N
MW518.58 g/mol
LogP4.03
Rot. Bonds9

About (2S)-N-[4-[6-[[1-(2,2-difluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide

(2S)-N-[4-[6-[[1-(2,2-difluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide (PubChem CID 118109829) has the molecular formula C27H33F3N4O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is (2S)-N-[4-[6-[[1-(2,2-difluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[6-[[1-(2,2-difluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide
PubChem CID118109829
Molecular FormulaC27H33F3N4O3
Molecular Weight518.58 g/mol
Exact Mass518.25
IUPAC Name(2S)-N-[4-[6-[[1-(2,2-difluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide
SMILESCCC(F)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)NC(=O)[C@@H]4CCCN4)c(F)c3)cn2)CC1
InChIInChI=1S/C27H33F3N4O3/c1-2-27(29,30)17-34-12-9-18(10-13-34)16-37-24-8-6-20(15-32-24)19-5-7-21(22(28)14-19)25(35)33-26(36)23-4-3-11-31-23/h5-8,14-15,18,23,31H,2-4,9-13,16-17H2,1H3,(H,33,35,36)/t23-/m0/s1
InChIKeyZHDNADLDWUMJMI-QHCPKHFHSA-N
XLogP4.03
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid
CID 90017607
(2S)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 118110012
(2S)-N-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]benzoyl]pyrrolidine-2-carboxamide
CID 90018430
N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-4-hydroxypiperidine-2-carboxamide
CID 118110004
1-[2-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]piperidine-4-carboxamide
CID 90017366
(2S)-N-[2-[3-cyano-4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 90018487
(2S)-N-[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 90017268
2-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-5-(3-fluorophenyl)pyridine
CID 141382294
(2S)-N-[2-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 90017715
(2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxamide
CID 129098738
(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
(2S)-N-[2-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]pyrrolidine-2-carboxamide
CID 90018385

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[6-[[1-(2,2-difluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[6-[[1-(2,2-difluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide (CID 118109829) is (2S)-N-[4-[6-[[1-(2,2-difluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[6-[[1-(2,2-difluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[6-[[1-(2,2-difluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide is CCC(F)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)NC(=O)[C@@H]4CCCN4)c(F)c3)cn2)CC1.
What is the InChIKey of (2S)-N-[4-[6-[[1-(2,2-difluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide?
The InChIKey is ZHDNADLDWUMJMI-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H33F3N4O3/c1-2-27(29,30)17-34-12-9-18(10-13-34)16-37-24-8-6-20(15-32-24)19-5-7-21(22(28)14-19)25(35)33-26(36)23-4-3-11-31-23/h5-8,14-15,18,23,31H,2-4,9-13,16-17H2,1H3,(H,33,35,36)/t23-/m0/s1.
What are the key properties of (2S)-N-[4-[6-[[1-(2,2-difluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide?
(2S)-N-[4-[6-[[1-(2,2-difluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide has a molecular weight of 518.58 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[6-[[1-(2,2-difluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118109829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).