3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[[(2S)-oxan-2-yl]methyl]-1-propylurea

C17H31F2N3O2 — CID 95614220

IUPAC3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[[(2S)-oxan-2-yl]methyl]-1-propylurea
SMILESCCCN(C[C@@H]1CCCCO1)C(=O)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C17H31F2N3O2/c1-2-8-22(12-15-5-3-4-11-24-15)17(23)20-14-6-9-21(10-7-14)13-16(18)19/h14-16H,2-13H2,1H3,(H,20,23)/t15-/m0/s1
InChIKeyFPPKUHWWPXPLSQ-HNNXBMFYSA-N
MW347.45 g/mol
LogP2.71
Rot. Bonds7

About 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[[(2S)-oxan-2-yl]methyl]-1-propylurea

3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[[(2S)-oxan-2-yl]methyl]-1-propylurea (PubChem CID 95614220) has the molecular formula C17H31F2N3O2 and a molecular weight of 347.45 g/mol. Its IUPAC name is 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[[(2S)-oxan-2-yl]methyl]-1-propylurea.

Molecular Properties

Compound Name3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[[(2S)-oxan-2-yl]methyl]-1-propylurea
PubChem CID95614220
Molecular FormulaC17H31F2N3O2
Molecular Weight347.45 g/mol
Exact Mass347.24
IUPAC Name3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[[(2S)-oxan-2-yl]methyl]-1-propylurea
SMILESCCCN(C[C@@H]1CCCCO1)C(=O)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C17H31F2N3O2/c1-2-8-22(12-15-5-3-4-11-24-15)17(23)20-14-6-9-21(10-7-14)13-16(18)19/h14-16H,2-13H2,1H3,(H,20,23)/t15-/m0/s1
InChIKeyFPPKUHWWPXPLSQ-HNNXBMFYSA-N
XLogP2.71
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclobutyloxy-N-(1,1-difluorobutan-2-yl)piperidine-1-carboxamide
CID 132363634
N-(1,1-difluorobutan-2-yl)-2-methyl-1-oxa-4-azaspiro[5.5]undecane-4-carboxamide
CID 132388008
1-[4-[3-(Dimethylamino)propylamino]-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 153299877
4-(2-ethoxycyclohexyl)-N-(3-fluorocyclohexyl)piperazine-1-carboxamide
CID 154607766
3-amino-2-[(4,4-difluorocyclohexyl)oxymethyl]-N-ethylpiperidine-1-carboxamide
CID 166854370
N-cyclohexyl-4-[2-(2,2,2-trifluoroethoxy)propanoylamino]piperidine-1-carboxamide
CID 51130336
N-cyclohexyl-4-[[(2S)-2-(2,2,2-trifluoroethoxy)propanoyl]amino]piperidine-1-carboxamide
CID 52536479
N-cyclohexyl-4-[[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]amino]piperidine-1-carboxamide
CID 52536480
3-[1-(2,2-Difluoroethyl)piperidin-4-yl]-1-(oxan-2-ylmethyl)-1-propylurea
CID 56782093
1-[1-(2,2-Difluoroethyl)piperidin-4-yl]-3-(2-methoxyethyl)urea
CID 60605165
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2-methylpropyl)morpholine-4-carboxamide
CID 72014578
2-ethyl-6-methyl-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]morpholine-4-carboxamide
CID 72018594

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[[(2S)-oxan-2-yl]methyl]-1-propylurea?
The IUPAC name of 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[[(2S)-oxan-2-yl]methyl]-1-propylurea (CID 95614220) is 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[[(2S)-oxan-2-yl]methyl]-1-propylurea.
What is the SMILES notation for 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[[(2S)-oxan-2-yl]methyl]-1-propylurea?
The canonical SMILES for 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[[(2S)-oxan-2-yl]methyl]-1-propylurea is CCCN(C[C@@H]1CCCCO1)C(=O)NC1CCN(CC(F)F)CC1.
What is the InChIKey of 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[[(2S)-oxan-2-yl]methyl]-1-propylurea?
The InChIKey is FPPKUHWWPXPLSQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H31F2N3O2/c1-2-8-22(12-15-5-3-4-11-24-15)17(23)20-14-6-9-21(10-7-14)13-16(18)19/h14-16H,2-13H2,1H3,(H,20,23)/t15-/m0/s1.
What are the key properties of 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[[(2S)-oxan-2-yl]methyl]-1-propylurea?
3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[[(2S)-oxan-2-yl]methyl]-1-propylurea has a molecular weight of 347.45 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[[(2S)-oxan-2-yl]methyl]-1-propylurea is sourced from PubChem (CID 95614220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).