3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-(1-pyridin-4-ylpropyl)urea

C14H19F2N3O2 — CID 176670499

IUPAC3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-(1-pyridin-4-ylpropyl)urea
SMILESCCC(c1ccncc1)N(C)C(=O)N[C@H]1COCC1(F)F
InChIInChI=1S/C14H19F2N3O2/c1-3-11(10-4-6-17-7-5-10)19(2)13(20)18-12-8-21-9-14(12,15)16/h4-7,11-12H,3,8-9H2,1-2H3,(H,18,20)/t11?,12-/m0/s1
InChIKeyIWPDGCIWIASHHM-KIYNQFGBSA-N
MW299.32 g/mol
LogP2.21
Rot. Bonds4

About 3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-(1-pyridin-4-ylpropyl)urea

3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-(1-pyridin-4-ylpropyl)urea (PubChem CID 176670499) has the molecular formula C14H19F2N3O2 and a molecular weight of 299.32 g/mol. Its IUPAC name is 3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-(1-pyridin-4-ylpropyl)urea.

Molecular Properties

Compound Name3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-(1-pyridin-4-ylpropyl)urea
PubChem CID176670499
Molecular FormulaC14H19F2N3O2
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-(1-pyridin-4-ylpropyl)urea
SMILESCCC(c1ccncc1)N(C)C(=O)N[C@H]1COCC1(F)F
InChIInChI=1S/C14H19F2N3O2/c1-3-11(10-4-6-17-7-5-10)19(2)13(20)18-12-8-21-9-14(12,15)16/h4-7,11-12H,3,8-9H2,1-2H3,(H,18,20)/t11?,12-/m0/s1
InChIKeyIWPDGCIWIASHHM-KIYNQFGBSA-N
XLogP2.21
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-Methoxypropyl)-3-phenyl-1-(1-pyridin-4-ylethyl)urea
CID 4070233
1-(2-Methoxyethyl)-3-phenyl-1-(1-pyridin-3-ylethyl)urea
CID 4576987
Carbamic acid, [2-(4-morpholinyl)-2-(3-pyridinyl)ethyl]-, methyl ester
CID 5310569
N-cyclohexyl-N'-(2-morpholin-4-yl-2-pyridin-3-ylethyl)urea
CID 16193609
1-(2-Cyclohexylethyl)-1-[2-(2-methoxyethoxy)ethyl]-3-(3-pyridin-4-ylpropyl)urea
CID 49863113
1-Butyl-1-(2-morpholin-4-ylethyl)-3-(3-pyridin-4-ylpropyl)urea
CID 49863140
1-[2-(7-Azabicyclo[2.2.1]heptan-7-yl)ethyl]-1-(2-morpholin-4-ylethyl)-3-(3-pyridin-4-ylpropyl)urea
CID 49863141
1-Butyl-1-(3-morpholin-4-ylpropyl)-3-(3-pyridin-4-ylpropyl)urea
CID 49863178
1-(2-Cyclohexylethyl)-1-(3-methoxypropyl)-3-(3-pyridin-4-ylpropyl)urea
CID 49863179
1-Butyl-1-(3-methoxypropyl)-3-(3-pyridin-4-ylpropyl)urea
CID 49863209
1-(2-Cyclohexylethyl)-1-(2-ethoxyethyl)-3-(3-pyridin-4-ylpropyl)urea
CID 49863210
1-Butyl-1-(2-ethoxyethyl)-3-(3-pyridin-4-ylpropyl)urea
CID 49863212

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-(1-pyridin-4-ylpropyl)urea?
The IUPAC name of 3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-(1-pyridin-4-ylpropyl)urea (CID 176670499) is 3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-(1-pyridin-4-ylpropyl)urea.
What is the SMILES notation for 3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-(1-pyridin-4-ylpropyl)urea?
The canonical SMILES for 3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-(1-pyridin-4-ylpropyl)urea is CCC(c1ccncc1)N(C)C(=O)N[C@H]1COCC1(F)F.
What is the InChIKey of 3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-(1-pyridin-4-ylpropyl)urea?
The InChIKey is IWPDGCIWIASHHM-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H19F2N3O2/c1-3-11(10-4-6-17-7-5-10)19(2)13(20)18-12-8-21-9-14(12,15)16/h4-7,11-12H,3,8-9H2,1-2H3,(H,18,20)/t11?,12-/m0/s1.
What are the key properties of 3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-(1-pyridin-4-ylpropyl)urea?
3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-(1-pyridin-4-ylpropyl)urea has a molecular weight of 299.32 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-(1-pyridin-4-ylpropyl)urea is sourced from PubChem (CID 176670499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).