trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]cyclopropane-1-carboxamide

C17H21F2NO2 — CID 97010636

IUPACtrans-(1S,2S)-2-(2,6-difluorophenyl)-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]cyclopropane-1-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@@H]1CO)[C@H]1C[C@@H]1c1c(F)cccc1F
InChIInChI=1S/C17H21F2NO2/c18-13-5-3-6-14(19)16(13)11-8-12(11)17(22)20-15-7-2-1-4-10(15)9-21/h3,5-6,10-12,15,21H,1-2,4,7-9H2,(H,20,22)/t10-,11+,12+,15-/m1/s1
InChIKeyXCIZTNCLNGLCLT-OXJKWZBOSA-N
MW309.36 g/mol
LogP2.74
Rot. Bonds4

About trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]cyclopropane-1-carboxamide (PubChem CID 97010636) has the molecular formula C17H21F2NO2 and a molecular weight of 309.36 g/mol. Its IUPAC name is trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(2,6-difluorophenyl)-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]cyclopropane-1-carboxamide
PubChem CID97010636
Molecular FormulaC17H21F2NO2
Molecular Weight309.36 g/mol
Exact Mass309.15
IUPAC Nametrans-(1S,2S)-2-(2,6-difluorophenyl)-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]cyclopropane-1-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@@H]1CO)[C@H]1C[C@@H]1c1c(F)cccc1F
InChIInChI=1S/C17H21F2NO2/c18-13-5-3-6-14(19)16(13)11-8-12(11)17(22)20-15-7-2-1-4-10(15)9-21/h3,5-6,10-12,15,21H,1-2,4,7-9H2,(H,20,22)/t10-,11+,12+,15-/m1/s1
InChIKeyXCIZTNCLNGLCLT-OXJKWZBOSA-N
XLogP2.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

N-[2-(aminomethyl)cyclopentyl]-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide
CID 119602374
N-[2-(aminomethyl)cyclopentyl]-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119602373
2-(2,6-difluorophenyl)-N-(2-methylpiperidin-3-yl)cyclopropane-1-carboxamide;hydrochloride
CID 120577001
2-(2,6-difluorophenyl)-N-[(2-hydroxycyclopentyl)methyl]cyclopropane-1-carboxamide
CID 111471310
1-[2-(2-fluorophenyl)cyclopropyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111630928
2-chloro-6-fluoro-N-[2-(hydroxymethyl)cyclohexyl]benzamide
CID 106364539
2-bromo-6-fluoro-N-[2-(hydroxymethyl)cyclohexyl]benzamide
CID 106361705
N-(2-amino-1-cyclohexylethyl)-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide
CID 119590223
N-[2-(cycloheptylamino)ethyl]-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide
CID 119620062
2-(2,6-difluorophenyl)-N-pyrrolidin-3-ylcyclopropane-1-carboxamide;hydrochloride
CID 119451294
3-[[(1S,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 124704672
N-[2-(aminomethyl)cyclohexyl]-2-(3-bromophenyl)cyclopropane-1-carboxamide
CID 119612033

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]cyclopropane-1-carboxamide (CID 97010636) is trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]cyclopropane-1-carboxamide is O=C(N[C@@H]1CCCC[C@@H]1CO)[C@H]1C[C@@H]1c1c(F)cccc1F.
What is the InChIKey of trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]cyclopropane-1-carboxamide?
The InChIKey is XCIZTNCLNGLCLT-OXJKWZBOSA-N. The full InChI is InChI=1S/C17H21F2NO2/c18-13-5-3-6-14(19)16(13)11-8-12(11)17(22)20-15-7-2-1-4-10(15)9-21/h3,5-6,10-12,15,21H,1-2,4,7-9H2,(H,20,22)/t10-,11+,12+,15-/m1/s1.
What are the key properties of trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]cyclopropane-1-carboxamide has a molecular weight of 309.36 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(2,6-difluorophenyl)-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 97010636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).