1-(4-fluorophenyl)-3-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]urea

C19H21F2N3O — CID 166237374

IUPAC1-(4-fluorophenyl)-3-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]urea
SMILESO=C(NC[C@@H]1CNCC[C@@H]1c1ccc(F)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C19H21F2N3O/c20-15-3-1-13(2-4-15)18-9-10-22-11-14(18)12-23-19(25)24-17-7-5-16(21)6-8-17/h1-8,14,18,22H,9-12H2,(H2,23,24,25)/t14-,18+/m0/s1
InChIKeyBXCDPYJCNJAFGZ-KBXCAEBGSA-N
MW345.39 g/mol
LogP3.48
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]urea

1-(4-fluorophenyl)-3-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]urea (PubChem CID 166237374) has the molecular formula C19H21F2N3O and a molecular weight of 345.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]urea
PubChem CID166237374
Molecular FormulaC19H21F2N3O
Molecular Weight345.39 g/mol
Exact Mass345.17
IUPAC Name1-(4-fluorophenyl)-3-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]urea
SMILESO=C(NC[C@@H]1CNCC[C@@H]1c1ccc(F)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C19H21F2N3O/c20-15-3-1-13(2-4-15)18-9-10-22-11-14(18)12-23-19(25)24-17-7-5-16(21)6-8-17/h1-8,14,18,22H,9-12H2,(H2,23,24,25)/t14-,18+/m0/s1
InChIKeyBXCDPYJCNJAFGZ-KBXCAEBGSA-N
XLogP3.48
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]-3-[(3-hydroxycyclobutyl)methyl]urea
CID 166252401
1-(3,4-difluorophenyl)-3-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]urea
CID 122562368
1-(3-fluorophenyl)-3-[(4-methylpiperidin-3-yl)methyl]urea
CID 114955836
1-(4-methylphenyl)-3-(pyrrolidin-3-ylmethyl)urea
CID 80563054
[4-(4-fluorophenyl)piperidin-3-yl]methanamine
CID 82611721
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-(4-fluorophenyl)urea
CID 43835669
2,3-dihydroxybutanedioic acid;[(3R,4S)-4-(4-fluorophenyl)piperidin-3-yl]methanol
CID 70299524
1-(4-fluorophenyl)-3-[[3-[[(4-fluorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835566
1-[(4-aminocyclohexyl)methyl]-3-(4-fluorophenyl)urea
CID 106125333
1-(3,4-dichlorophenyl)-3-(pyrrolidin-3-ylmethyl)urea
CID 80563195
1-(azetidin-3-ylmethyl)-3-(4-methylphenyl)urea
CID 117235800
1-(3-methylphenyl)-3-[(3-methylpiperidin-4-yl)methyl]urea
CID 114700125

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]urea (CID 166237374) is 1-(4-fluorophenyl)-3-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]urea is O=C(NC[C@@H]1CNCC[C@@H]1c1ccc(F)cc1)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]urea?
The InChIKey is BXCDPYJCNJAFGZ-KBXCAEBGSA-N. The full InChI is InChI=1S/C19H21F2N3O/c20-15-3-1-13(2-4-15)18-9-10-22-11-14(18)12-23-19(25)24-17-7-5-16(21)6-8-17/h1-8,14,18,22H,9-12H2,(H2,23,24,25)/t14-,18+/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]urea?
1-(4-fluorophenyl)-3-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]urea has a molecular weight of 345.39 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]urea is sourced from PubChem (CID 166237374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).