trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide

C19H22F2N2O3 — CID 97076561

IUPACtrans-(1S,2S)-2-(2,6-difluorophenyl)-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide
SMILESO=C(NC1CCN([C@@H]2CCOC2=O)CC1)[C@H]1C[C@@H]1c1c(F)cccc1F
InChIInChI=1S/C19H22F2N2O3/c20-14-2-1-3-15(21)17(14)12-10-13(12)18(24)22-11-4-7-23(8-5-11)16-6-9-26-19(16)25/h1-3,11-13,16H,4-10H2,(H,22,24)/t12-,13-,16+/m0/s1
InChIKeyNLXWFLOBSLTFIO-HEHGZKQESA-N
MW364.39 g/mol
LogP1.96
Rot. Bonds4

About trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide (PubChem CID 97076561) has the molecular formula C19H22F2N2O3 and a molecular weight of 364.39 g/mol. Its IUPAC name is trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(2,6-difluorophenyl)-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide
PubChem CID97076561
Molecular FormulaC19H22F2N2O3
Molecular Weight364.39 g/mol
Exact Mass364.16
IUPAC Nametrans-(1S,2S)-2-(2,6-difluorophenyl)-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide
SMILESO=C(NC1CCN([C@@H]2CCOC2=O)CC1)[C@H]1C[C@@H]1c1c(F)cccc1F
InChIInChI=1S/C19H22F2N2O3/c20-14-2-1-3-15(21)17(14)12-10-13(12)18(24)22-11-4-7-23(8-5-11)16-6-9-26-19(16)25/h1-3,11-13,16H,4-10H2,(H,22,24)/t12-,13-,16+/m0/s1
InChIKeyNLXWFLOBSLTFIO-HEHGZKQESA-N
XLogP1.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,6-difluorophenyl)-N-pyrrolidin-3-ylcyclopropane-1-carboxamide;hydrochloride
CID 119451294
trans-(1S,2S)-N-(1-cyclopropylpiperidin-4-yl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide
CID 95180005
N-[2-(cycloheptylamino)ethyl]-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide
CID 119620062
2-(2-chloro-6-fluorophenyl)-N-piperidin-3-ylcyclopropane-1-carboxamide
CID 119428601
trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]cyclopropane-1-carboxamide
CID 97010636
(1S)-2,2-dichloro-1-methyl-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide
CID 97090452
3-[4-(cyclopropylmethylamino)piperidin-1-yl]oxolan-2-one
CID 115307263
3-[[(1S,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 124704672
N-[2-(aminomethyl)cyclopentyl]-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide
CID 119602374
trans-(1R,2R)-2-(2,6-difluorophenyl)cyclopropane-1-carboxylic acid
CID 93299333
N-[2-(aminomethyl)cyclopentyl]-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119602373
4-(2,5-dimethylphenyl)-4-oxo-N-[1-[(3S)-2-oxooxolan-3-yl]piperidin-4-yl]butanamide
CID 97069729

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide (CID 97076561) is trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide is O=C(NC1CCN([C@@H]2CCOC2=O)CC1)[C@H]1C[C@@H]1c1c(F)cccc1F.
What is the InChIKey of trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide?
The InChIKey is NLXWFLOBSLTFIO-HEHGZKQESA-N. The full InChI is InChI=1S/C19H22F2N2O3/c20-14-2-1-3-15(21)17(14)12-10-13(12)18(24)22-11-4-7-23(8-5-11)16-6-9-26-19(16)25/h1-3,11-13,16H,4-10H2,(H,22,24)/t12-,13-,16+/m0/s1.
What are the key properties of trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide has a molecular weight of 364.39 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[1-[(3R)-2-oxooxolan-3-yl]piperidin-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 97076561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).