1-[1-[2-amino-2-(oxan-4-yl)acetyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride

C19H28ClFN4O3 — CID 120788437

IUPAC1-[1-[2-amino-2-(oxan-4-yl)acetyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride
SMILESCl.NC(C(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)CC1)C1CCOCC1
InChIInChI=1S/C19H27FN4O3.ClH/c20-14-1-3-15(4-2-14)22-19(26)23-16-5-9-24(10-6-16)18(25)17(21)13-7-11-27-12-8-13;/h1-4,13,16-17H,5-12,21H2,(H2,22,23,26);1H
InChIKeyYHJRWZKLGMBSHL-UHFFFAOYSA-N
MW414.91 g/mol
LogP2.11
Rot. Bonds4

About 1-[1-[2-amino-2-(oxan-4-yl)acetyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride

1-[1-[2-amino-2-(oxan-4-yl)acetyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride (PubChem CID 120788437) has the molecular formula C19H28ClFN4O3 and a molecular weight of 414.91 g/mol. Its IUPAC name is 1-[1-[2-amino-2-(oxan-4-yl)acetyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[1-[2-amino-2-(oxan-4-yl)acetyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride
PubChem CID120788437
Molecular FormulaC19H28ClFN4O3
Molecular Weight414.91 g/mol
Exact Mass414.18
IUPAC Name1-[1-[2-amino-2-(oxan-4-yl)acetyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride
SMILESCl.NC(C(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)CC1)C1CCOCC1
InChIInChI=1S/C19H27FN4O3.ClH/c20-14-1-3-15(4-2-14)22-19(26)23-16-5-9-24(10-6-16)18(25)17(21)13-7-11-27-12-8-13;/h1-4,13,16-17H,5-12,21H2,(H2,22,23,26);1H
InChIKeyYHJRWZKLGMBSHL-UHFFFAOYSA-N
XLogP2.11
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-amino-2-(oxan-4-yl)acetyl]-N-(4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 120791567
1-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride
CID 69227173
1-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 119734475
2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120796792
1-cyclopropyl-3-(4-fluorophenyl)urea
CID 840492
1-(4-fluorophenyl)-3-[1-[2-(methylamino)acetyl]piperidin-4-yl]urea
CID 119734443
1-[1-(4-aminobutanoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride
CID 119295427
1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride
CID 120788435
1-[1-(2-aminobenzoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 119944747
2-amino-2-(oxan-4-yl)-1-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]ethanone;hydrochloride
CID 120793505
2-amino-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120786287
1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 119310461

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-amino-2-(oxan-4-yl)acetyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride?
The IUPAC name of 1-[1-[2-amino-2-(oxan-4-yl)acetyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride (CID 120788437) is 1-[1-[2-amino-2-(oxan-4-yl)acetyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride.
What is the SMILES notation for 1-[1-[2-amino-2-(oxan-4-yl)acetyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride?
The canonical SMILES for 1-[1-[2-amino-2-(oxan-4-yl)acetyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride is Cl.NC(C(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)CC1)C1CCOCC1.
What is the InChIKey of 1-[1-[2-amino-2-(oxan-4-yl)acetyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride?
The InChIKey is YHJRWZKLGMBSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O3.ClH/c20-14-1-3-15(4-2-14)22-19(26)23-16-5-9-24(10-6-16)18(25)17(21)13-7-11-27-12-8-13;/h1-4,13,16-17H,5-12,21H2,(H2,22,23,26);1H.
What are the key properties of 1-[1-[2-amino-2-(oxan-4-yl)acetyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride?
1-[1-[2-amino-2-(oxan-4-yl)acetyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride has a molecular weight of 414.91 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-amino-2-(oxan-4-yl)acetyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride is sourced from PubChem (CID 120788437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).