1-[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(1-methylpiperidin-4-yl)urea

C20H23BrFN3O — CID 97194210

IUPAC1-[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(NC(=O)N[C@@H](c2ccccc2)c2ccc(Br)cc2F)CC1
InChIInChI=1S/C20H23BrFN3O/c1-25-11-9-16(10-12-25)23-20(26)24-19(14-5-3-2-4-6-14)17-8-7-15(21)13-18(17)22/h2-8,13,16,19H,9-12H2,1H3,(H2,23,24,26)/t19-/m0/s1
InChIKeyUOSYTTUNZRQZDV-IBGZPJMESA-N
MW420.33 g/mol
LogP4.07
Rot. Bonds4

About 1-[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(1-methylpiperidin-4-yl)urea

1-[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(1-methylpiperidin-4-yl)urea (PubChem CID 97194210) has the molecular formula C20H23BrFN3O and a molecular weight of 420.33 g/mol. Its IUPAC name is 1-[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(1-methylpiperidin-4-yl)urea
PubChem CID97194210
Molecular FormulaC20H23BrFN3O
Molecular Weight420.33 g/mol
Exact Mass419.10
IUPAC Name1-[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(NC(=O)N[C@@H](c2ccccc2)c2ccc(Br)cc2F)CC1
InChIInChI=1S/C20H23BrFN3O/c1-25-11-9-16(10-12-25)23-20(26)24-19(14-5-3-2-4-6-14)17-8-7-15(21)13-18(17)22/h2-8,13,16,19H,9-12H2,1H3,(H2,23,24,26)/t19-/m0/s1
InChIKeyUOSYTTUNZRQZDV-IBGZPJMESA-N
XLogP4.07
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(1-methylpiperidin-4-yl)urea (CID 97194210) is 1-[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(1-methylpiperidin-4-yl)urea is CN1CCC(NC(=O)N[C@@H](c2ccccc2)c2ccc(Br)cc2F)CC1.
What is the InChIKey of 1-[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(1-methylpiperidin-4-yl)urea?
The InChIKey is UOSYTTUNZRQZDV-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23BrFN3O/c1-25-11-9-16(10-12-25)23-20(26)24-19(14-5-3-2-4-6-14)17-8-7-15(21)13-18(17)22/h2-8,13,16,19H,9-12H2,1H3,(H2,23,24,26)/t19-/m0/s1.
What are the key properties of 1-[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(1-methylpiperidin-4-yl)urea?
1-[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(1-methylpiperidin-4-yl)urea has a molecular weight of 420.33 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]-3-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 97194210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).