1-[[1-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea

C22H22F3N3O2 — CID 56509303

IUPAC1-[[1-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
SMILESO=C(NCC1CCCN(C(=O)/C=C/c2c(F)cccc2F)C1)Nc1cccc(F)c1
InChIInChI=1S/C22H22F3N3O2/c23-16-5-1-6-17(12-16)27-22(30)26-13-15-4-3-11-28(14-15)21(29)10-9-18-19(24)7-2-8-20(18)25/h1-2,5-10,12,15H,3-4,11,13-14H2,(H2,26,27,30)/b10-9+
InChIKeyDTKBBVGRKAUGBO-MDZDMXLPSA-N
MW417.43 g/mol
LogP4.18
Rot. Bonds5

About 1-[[1-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea

1-[[1-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea (PubChem CID 56509303) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 1-[[1-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[[1-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
PubChem CID56509303
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name1-[[1-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
SMILESO=C(NCC1CCCN(C(=O)/C=C/c2c(F)cccc2F)C1)Nc1cccc(F)c1
InChIInChI=1S/C22H22F3N3O2/c23-16-5-1-6-17(12-16)27-22(30)26-13-15-4-3-11-28(14-15)21(29)10-9-18-19(24)7-2-8-20(18)25/h1-2,5-10,12,15H,3-4,11,13-14H2,(H2,26,27,30)/b10-9+
InChIKeyDTKBBVGRKAUGBO-MDZDMXLPSA-N
XLogP4.18
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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
1-(3-fluorophenyl)-3-[[1-[2-(methylamino)acetyl]piperidin-3-yl]methyl]urea;hydrochloride
CID 119761796
1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea
CID 95154909
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-[2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea
CID 51134754
1-(3-fluorophenyl)-3-[[(3R)-1-[(2R)-2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea
CID 52522857
2,4-difluoro-N-[4-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]-4-oxobutyl]benzamide
CID 56503549
N-[3-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]phenyl]propanamide
CID 56504192
1-[[1-(3-amino-3-phenylpropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 119950913
N-[[4-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]phenyl]methyl]acetamide
CID 56504186
1-[[1-(2-amino-3-methoxypropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 120988664

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[[1-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea (CID 56509303) is 1-[[1-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[[1-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[[1-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea is O=C(NCC1CCCN(C(=O)/C=C/c2c(F)cccc2F)C1)Nc1cccc(F)c1.
What is the InChIKey of 1-[[1-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea?
The InChIKey is DTKBBVGRKAUGBO-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c23-16-5-1-6-17(12-16)27-22(30)26-13-15-4-3-11-28(14-15)21(29)10-9-18-19(24)7-2-8-20(18)25/h1-2,5-10,12,15H,3-4,11,13-14H2,(H2,26,27,30)/b10-9+.
What are the key properties of 1-[[1-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea?
1-[[1-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea has a molecular weight of 417.43 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 56509303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).