1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]urea

C18H23F2N3O4 — CID 125170217

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]urea
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)NC1CCN(C[C@@H]2CCCO2)CC1
InChIInChI=1S/C18H23F2N3O4/c19-18(20)26-15-4-3-13(10-16(15)27-18)22-17(24)21-12-5-7-23(8-6-12)11-14-2-1-9-25-14/h3-4,10,12,14H,1-2,5-9,11H2,(H2,21,22,24)/t14-/m0/s1
InChIKeyKPUCBLKWYUJQEE-AWEZNQCLSA-N
MW383.40 g/mol
LogP2.77
Rot. Bonds4

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]urea

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]urea (PubChem CID 125170217) has the molecular formula C18H23F2N3O4 and a molecular weight of 383.40 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]urea
PubChem CID125170217
Molecular FormulaC18H23F2N3O4
Molecular Weight383.40 g/mol
Exact Mass383.17
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]urea
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)NC1CCN(C[C@@H]2CCCO2)CC1
InChIInChI=1S/C18H23F2N3O4/c19-18(20)26-15-4-3-13(10-16(15)27-18)22-17(24)21-12-5-7-23(8-6-12)11-14-2-1-9-25-14/h3-4,10,12,14H,1-2,5-9,11H2,(H2,21,22,24)/t14-/m0/s1
InChIKeyKPUCBLKWYUJQEE-AWEZNQCLSA-N
XLogP2.77
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-methyl-5-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]carbamoylamino]phenyl]propanamide
CID 74243085
1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea
CID 118784099
1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-3-(3-prop-2-enoxyphenyl)urea
CID 118777017
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 95145687
4-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]carbamoyl]benzoic acid
CID 146134662
N-(3-chloro-4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 124504771
1-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 136578364
1-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904442
ethyl 4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]piperidine-1-carboxylate
CID 3447759
3,5-dichloro-4-methyl-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]benzamide
CID 72896765
3,5-dichloro-4-methyl-N-[1-[[(2R)-oxolan-2-yl]methyl]piperidin-4-yl]benzamide
CID 97200263
N-[1-[[(2R)-oxolan-2-yl]methyl]piperidin-4-yl]-3-pyridin-4-ylpropanamide
CID 125176299

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]urea?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]urea (CID 125170217) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]urea is O=C(Nc1ccc2c(c1)OC(F)(F)O2)NC1CCN(C[C@@H]2CCCO2)CC1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]urea?
The InChIKey is KPUCBLKWYUJQEE-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23F2N3O4/c19-18(20)26-15-4-3-13(10-16(15)27-18)22-17(24)21-12-5-7-23(8-6-12)11-14-2-1-9-25-14/h3-4,10,12,14H,1-2,5-9,11H2,(H2,21,22,24)/t14-/m0/s1.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]urea?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]urea has a molecular weight of 383.40 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 125170217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).