1-[2-(4-chlorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea

C20H20ClFN4O — CID 36505789

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
SMILESCn1ccnc1[C@@H](NC(=O)NCCc1ccc(Cl)cc1)c1ccccc1F
InChIInChI=1S/C20H20ClFN4O/c1-26-13-12-23-19(26)18(16-4-2-3-5-17(16)22)25-20(27)24-11-10-14-6-8-15(21)9-7-14/h2-9,12-13,18H,10-11H2,1H3,(H2,24,25,27)/t18-/m0/s1
InChIKeyBMTOWJNVANTTJH-SFHVURJKSA-N
MW386.86 g/mol
LogP3.84
Rot. Bonds6

About 1-[2-(4-chlorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea

1-[2-(4-chlorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea (PubChem CID 36505789) has the molecular formula C20H20ClFN4O and a molecular weight of 386.86 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
PubChem CID36505789
Molecular FormulaC20H20ClFN4O
Molecular Weight386.86 g/mol
Exact Mass386.13
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
SMILESCn1ccnc1[C@@H](NC(=O)NCCc1ccc(Cl)cc1)c1ccccc1F
InChIInChI=1S/C20H20ClFN4O/c1-26-13-12-23-19(26)18(16-4-2-3-5-17(16)22)25-20(27)24-11-10-14-6-8-15(21)9-7-14/h2-9,12-13,18H,10-11H2,1H3,(H2,24,25,27)/t18-/m0/s1
InChIKeyBMTOWJNVANTTJH-SFHVURJKSA-N
XLogP3.84
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]propyl]acetamide
CID 36973030
1-(4-chlorophenyl)-3-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 17489943
1-(4-chlorophenyl)-3-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 41430473
1-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2S)-4-phenylbutan-2-yl]urea
CID 36508070
2-(3,4-dichlorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25346268
1-[(1R)-1-(2-fluorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36517557
1-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2-methoxyphenyl)methyl]urea
CID 38203555
2-(2-chlorophenyl)-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 40953992
2-(2,6-dichlorophenyl)-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25325328
2,3-dichloro-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 42923192
3-(2-fluorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 37295393
1-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-methylphenyl)urea
CID 41430481

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea (CID 36505789) is 1-[2-(4-chlorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea is Cn1ccnc1[C@@H](NC(=O)NCCc1ccc(Cl)cc1)c1ccccc1F.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea?
The InChIKey is BMTOWJNVANTTJH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20ClFN4O/c1-26-13-12-23-19(26)18(16-4-2-3-5-17(16)22)25-20(27)24-11-10-14-6-8-15(21)9-7-14/h2-9,12-13,18H,10-11H2,1H3,(H2,24,25,27)/t18-/m0/s1.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea?
1-[2-(4-chlorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea has a molecular weight of 386.86 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea is sourced from PubChem (CID 36505789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).