1-(3,4-dichlorophenyl)-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]urea

C17H18Cl2FN5O — CID 91814176

IUPAC1-(3,4-dichlorophenyl)-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]urea
SMILESO=C(NCC1CCN(c2ncc(F)cn2)CC1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H18Cl2FN5O/c18-14-2-1-13(7-15(14)19)24-17(26)23-8-11-3-5-25(6-4-11)16-21-9-12(20)10-22-16/h1-2,7,9-11H,3-6,8H2,(H2,23,24,26)
InChIKeyCGXCOTBFCIXMDT-UHFFFAOYSA-N
MW398.27 g/mol
LogP3.96
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]urea

1-(3,4-dichlorophenyl)-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]urea (PubChem CID 91814176) has the molecular formula C17H18Cl2FN5O and a molecular weight of 398.27 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]urea
PubChem CID91814176
Molecular FormulaC17H18Cl2FN5O
Molecular Weight398.27 g/mol
Exact Mass397.09
IUPAC Name1-(3,4-dichlorophenyl)-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]urea
SMILESO=C(NCC1CCN(c2ncc(F)cn2)CC1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H18Cl2FN5O/c18-14-2-1-13(7-15(14)19)24-17(26)23-8-11-3-5-25(6-4-11)16-21-9-12(20)10-22-16/h1-2,7,9-11H,3-6,8H2,(H2,23,24,26)
InChIKeyCGXCOTBFCIXMDT-UHFFFAOYSA-N
XLogP3.96
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dichlorophenyl)-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]urea with MolForge

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Related Compounds

1-(cyclohexylmethyl)-3-(3,4-dichlorophenyl)urea
CID 5235617
N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-N'-(4-propan-2-ylphenyl)oxamide
CID 91814160
1-(3,4-dichlorophenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 3687659
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dichlorophenyl)urea
CID 121109546
1-(2,3-dimethoxyphenyl)-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]urea
CID 91814174
N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]cyclobutanecarboxamide
CID 91814073
1-(3,4-dichlorophenyl)-3-(pyrrolidin-3-ylmethyl)urea
CID 80563195
3-(dimethylamino)-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]benzamide
CID 91814088
1-(3-chloro-4-fluorophenyl)-3-[[1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]urea
CID 4694789
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 71790110
N-(3,4-dichlorophenyl)-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250257
1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71786624

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]urea (CID 91814176) is 1-(3,4-dichlorophenyl)-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]urea is O=C(NCC1CCN(c2ncc(F)cn2)CC1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]urea?
The InChIKey is CGXCOTBFCIXMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2FN5O/c18-14-2-1-13(7-15(14)19)24-17(26)23-8-11-3-5-25(6-4-11)16-21-9-12(20)10-22-16/h1-2,7,9-11H,3-6,8H2,(H2,23,24,26).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]urea?
1-(3,4-dichlorophenyl)-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]urea has a molecular weight of 398.27 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]urea is sourced from PubChem (CID 91814176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).