1-(3-fluorophenyl)-3-[[1-(4-hydroxypyrrolidine-2-carbonyl)piperidin-3-yl]methyl]urea;hydrochloride

C18H26ClFN4O3 — CID 119761798

IUPAC1-(3-fluorophenyl)-3-[[1-(4-hydroxypyrrolidine-2-carbonyl)piperidin-3-yl]methyl]urea;hydrochloride
SMILESCl.O=C(NCC1CCCN(C(=O)C2CC(O)CN2)C1)Nc1cccc(F)c1
InChIInChI=1S/C18H25FN4O3.ClH/c19-13-4-1-5-14(7-13)22-18(26)21-9-12-3-2-6-23(11-12)17(25)16-8-15(24)10-20-16;/h1,4-5,7,12,15-16,20,24H,2-3,6,8-11H2,(H2,21,22,26);1H
InChIKeyCJAPNDLIXMRXKK-UHFFFAOYSA-N
MW400.88 g/mol
LogP1.33
Rot. Bonds4

About 1-(3-fluorophenyl)-3-[[1-(4-hydroxypyrrolidine-2-carbonyl)piperidin-3-yl]methyl]urea;hydrochloride

1-(3-fluorophenyl)-3-[[1-(4-hydroxypyrrolidine-2-carbonyl)piperidin-3-yl]methyl]urea;hydrochloride (PubChem CID 119761798) has the molecular formula C18H26ClFN4O3 and a molecular weight of 400.88 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[[1-(4-hydroxypyrrolidine-2-carbonyl)piperidin-3-yl]methyl]urea;hydrochloride.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[[1-(4-hydroxypyrrolidine-2-carbonyl)piperidin-3-yl]methyl]urea;hydrochloride
PubChem CID119761798
Molecular FormulaC18H26ClFN4O3
Molecular Weight400.88 g/mol
Exact Mass400.17
IUPAC Name1-(3-fluorophenyl)-3-[[1-(4-hydroxypyrrolidine-2-carbonyl)piperidin-3-yl]methyl]urea;hydrochloride
SMILESCl.O=C(NCC1CCCN(C(=O)C2CC(O)CN2)C1)Nc1cccc(F)c1
InChIInChI=1S/C18H25FN4O3.ClH/c19-13-4-1-5-14(7-13)22-18(26)21-9-12-3-2-6-23(11-12)17(25)16-8-15(24)10-20-16;/h1,4-5,7,12,15-16,20,24H,2-3,6,8-11H2,(H2,21,22,26);1H
InChIKeyCJAPNDLIXMRXKK-UHFFFAOYSA-N
XLogP1.33
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.88
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(3S)-1-[(3R)-1-(cyclopropanecarbonyl)piperidine-3-carbonyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 52871823
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CID 119761796
1-(3-fluorophenyl)-3-[[1-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperidin-3-yl]methyl]urea
CID 120929396
1-[[1-(3-aminobutanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 119761814
1-[[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 119310869
1-(3-fluorophenyl)-3-[[1-[3-(4-fluorophenyl)imidazole-4-carbonyl]piperidin-3-yl]methyl]urea
CID 56504183
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1-(3-fluorophenyl)-3-[[1-(4-pyrazol-1-ylbenzoyl)piperidin-3-yl]methyl]urea
CID 56503800
1-(3-fluorophenyl)-3-[[3-[[(3-fluorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835568
1-[[1-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 56509303
1-(3-fluorophenyl)-3-[[1-[5-(4-fluorophenyl)furan-2-carbonyl]piperidin-3-yl]methyl]urea
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1-(3-fluorophenyl)-3-[[1-[2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[[1-(4-hydroxypyrrolidine-2-carbonyl)piperidin-3-yl]methyl]urea;hydrochloride?
The IUPAC name of 1-(3-fluorophenyl)-3-[[1-(4-hydroxypyrrolidine-2-carbonyl)piperidin-3-yl]methyl]urea;hydrochloride (CID 119761798) is 1-(3-fluorophenyl)-3-[[1-(4-hydroxypyrrolidine-2-carbonyl)piperidin-3-yl]methyl]urea;hydrochloride.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[[1-(4-hydroxypyrrolidine-2-carbonyl)piperidin-3-yl]methyl]urea;hydrochloride?
The canonical SMILES for 1-(3-fluorophenyl)-3-[[1-(4-hydroxypyrrolidine-2-carbonyl)piperidin-3-yl]methyl]urea;hydrochloride is Cl.O=C(NCC1CCCN(C(=O)C2CC(O)CN2)C1)Nc1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[[1-(4-hydroxypyrrolidine-2-carbonyl)piperidin-3-yl]methyl]urea;hydrochloride?
The InChIKey is CJAPNDLIXMRXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O3.ClH/c19-13-4-1-5-14(7-13)22-18(26)21-9-12-3-2-6-23(11-12)17(25)16-8-15(24)10-20-16;/h1,4-5,7,12,15-16,20,24H,2-3,6,8-11H2,(H2,21,22,26);1H.
What are the key properties of 1-(3-fluorophenyl)-3-[[1-(4-hydroxypyrrolidine-2-carbonyl)piperidin-3-yl]methyl]urea;hydrochloride?
1-(3-fluorophenyl)-3-[[1-(4-hydroxypyrrolidine-2-carbonyl)piperidin-3-yl]methyl]urea;hydrochloride has a molecular weight of 400.88 g/mol, XLogP of 1.33, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[[1-(4-hydroxypyrrolidine-2-carbonyl)piperidin-3-yl]methyl]urea;hydrochloride is sourced from PubChem (CID 119761798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).