1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(1-methylpiperidin-4-yl)urea

C18H26FN3O2 — CID 94666700

IUPAC1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(NC(=O)N[C@@H](c2ccc(F)cc2)[C@H]2CCCO2)CC1
InChIInChI=1S/C18H26FN3O2/c1-22-10-8-15(9-11-22)20-18(23)21-17(16-3-2-12-24-16)13-4-6-14(19)7-5-13/h4-7,15-17H,2-3,8-12H2,1H3,(H2,20,21,23)/t16-,17+/m1/s1
InChIKeyHSMFWBAJVAFZPG-SJORKVTESA-N
MW335.42 g/mol
LogP2.44
Rot. Bonds4

About 1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(1-methylpiperidin-4-yl)urea

1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(1-methylpiperidin-4-yl)urea (PubChem CID 94666700) has the molecular formula C18H26FN3O2 and a molecular weight of 335.42 g/mol. Its IUPAC name is 1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(1-methylpiperidin-4-yl)urea
PubChem CID94666700
Molecular FormulaC18H26FN3O2
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Name1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(NC(=O)N[C@@H](c2ccc(F)cc2)[C@H]2CCCO2)CC1
InChIInChI=1S/C18H26FN3O2/c1-22-10-8-15(9-11-22)20-18(23)21-17(16-3-2-12-24-16)13-4-6-14(19)7-5-13/h4-7,15-17H,2-3,8-12H2,1H3,(H2,20,21,23)/t16-,17+/m1/s1
InChIKeyHSMFWBAJVAFZPG-SJORKVTESA-N
XLogP2.44
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3-(1-methylpiperidin-4-yl)urea
CID 75416372
1-(cyclopropylmethyl)-3-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]urea
CID 94666558
1-[(S)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-pyridin-2-ylurea
CID 94667001
1-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 60547597
4-cyclopentyl-N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]piperazine-1-carboxamide
CID 60547818
1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(furan-3-ylmethyl)urea
CID 94666581
1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(1H-pyrazol-4-yl)urea
CID 94666591
N-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-4-morpholin-4-ylbenzamide
CID 95047787
N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-4-methylsulfonylazepane-1-carboxamide
CID 167769059
N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 75479531
1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-oxan-3-yl]methyl]urea
CID 94337716
N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 60547934

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(1-methylpiperidin-4-yl)urea (CID 94666700) is 1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(1-methylpiperidin-4-yl)urea is CN1CCC(NC(=O)N[C@@H](c2ccc(F)cc2)[C@H]2CCCO2)CC1.
What is the InChIKey of 1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(1-methylpiperidin-4-yl)urea?
The InChIKey is HSMFWBAJVAFZPG-SJORKVTESA-N. The full InChI is InChI=1S/C18H26FN3O2/c1-22-10-8-15(9-11-22)20-18(23)21-17(16-3-2-12-24-16)13-4-6-14(19)7-5-13/h4-7,15-17H,2-3,8-12H2,1H3,(H2,20,21,23)/t16-,17+/m1/s1.
What are the key properties of 1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(1-methylpiperidin-4-yl)urea?
1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(1-methylpiperidin-4-yl)urea has a molecular weight of 335.42 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 94666700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).