1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride

C18H26ClFN4O3 — CID 120788435

IUPAC1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)N2CCC(NC(=O)Nc3ccc(F)cc3)CC2)O1
InChIInChI=1S/C18H25FN4O3.ClH/c19-12-1-3-13(4-2-12)21-18(25)22-14-7-9-23(10-8-14)17(24)16-6-5-15(11-20)26-16;/h1-4,14-16H,5-11,20H2,(H2,21,22,25);1H/t15-,16+;/m1./s1
InChIKeyUFJIVZSISAKGHR-RCPFAERMSA-N
MW400.88 g/mol
LogP1.87
Rot. Bonds4

About 1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride

1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride (PubChem CID 120788435) has the molecular formula C18H26ClFN4O3 and a molecular weight of 400.88 g/mol. Its IUPAC name is 1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride
PubChem CID120788435
Molecular FormulaC18H26ClFN4O3
Molecular Weight400.88 g/mol
Exact Mass400.17
IUPAC Name1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)N2CCC(NC(=O)Nc3ccc(F)cc3)CC2)O1
InChIInChI=1S/C18H25FN4O3.ClH/c19-12-1-3-13(4-2-12)21-18(25)22-14-7-9-23(10-8-14)17(24)16-6-5-15(11-20)26-16;/h1-4,14-16H,5-11,20H2,(H2,21,22,25);1H/t15-,16+;/m1./s1
InChIKeyUFJIVZSISAKGHR-RCPFAERMSA-N
XLogP1.87
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.88
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride with MolForge

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Related Compounds

1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-N-(4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 120791565
1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 120791566
1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride
CID 120789889
1-[1-(4-aminobutanoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride
CID 119295427
(2S,5R)-5-(aminomethyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxolane-2-carboxamide;dihydrochloride
CID 120797815
2-[4-[(4-fluorophenyl)carbamoylamino]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119182618
1-cyclopropyl-3-(4-fluorophenyl)urea
CID 840492
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 120798360
1-(4-fluorophenyl)-3-[1-[2-(methylamino)acetyl]piperidin-4-yl]urea
CID 119734443
1-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride
CID 69227173
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 120790445
1-[1-[2-amino-2-(oxan-4-yl)acetyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride
CID 120788437

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride?
The IUPAC name of 1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride (CID 120788435) is 1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride.
What is the SMILES notation for 1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride?
The canonical SMILES for 1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)N2CCC(NC(=O)Nc3ccc(F)cc3)CC2)O1.
What is the InChIKey of 1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride?
The InChIKey is UFJIVZSISAKGHR-RCPFAERMSA-N. The full InChI is InChI=1S/C18H25FN4O3.ClH/c19-12-1-3-13(4-2-12)21-18(25)22-14-7-9-23(10-8-14)17(24)16-6-5-15(11-20)26-16;/h1-4,14-16H,5-11,20H2,(H2,21,22,25);1H/t15-,16+;/m1./s1.
What are the key properties of 1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride?
1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride has a molecular weight of 400.88 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride is sourced from PubChem (CID 120788435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).