1-[(S)-(2-fluorophenyl)-phenylmethyl]-3-[(R)-(2-fluorophenyl)-phenylmethyl]urea

C27H22F2N2O — CID 2249543

IUPAC1-[(S)-(2-fluorophenyl)-phenylmethyl]-3-[(R)-(2-fluorophenyl)-phenylmethyl]urea
SMILESO=C(N[C@H](c1ccccc1)c1ccccc1F)N[C@@H](c1ccccc1)c1ccccc1F
InChIInChI=1S/C27H22F2N2O/c28-23-17-9-7-15-21(23)25(19-11-3-1-4-12-19)30-27(32)31-26(20-13-5-2-6-14-20)22-16-8-10-18-24(22)29/h1-18,25-26H,(H2,30,31,32)/t25-,26+
InChIKeyCYAWVJMZJCGYDV-WMPKNSHKSA-N
MW428.48 g/mol
LogP6.14
Rot. Bonds6

About 1-[(S)-(2-fluorophenyl)-phenylmethyl]-3-[(R)-(2-fluorophenyl)-phenylmethyl]urea

1-[(S)-(2-fluorophenyl)-phenylmethyl]-3-[(R)-(2-fluorophenyl)-phenylmethyl]urea (PubChem CID 2249543) has the molecular formula C27H22F2N2O and a molecular weight of 428.48 g/mol. Its IUPAC name is 1-[(S)-(2-fluorophenyl)-phenylmethyl]-3-[(R)-(2-fluorophenyl)-phenylmethyl]urea.

Molecular Properties

Compound Name1-[(S)-(2-fluorophenyl)-phenylmethyl]-3-[(R)-(2-fluorophenyl)-phenylmethyl]urea
PubChem CID2249543
Molecular FormulaC27H22F2N2O
Molecular Weight428.48 g/mol
Exact Mass428.17
IUPAC Name1-[(S)-(2-fluorophenyl)-phenylmethyl]-3-[(R)-(2-fluorophenyl)-phenylmethyl]urea
SMILESO=C(N[C@H](c1ccccc1)c1ccccc1F)N[C@@H](c1ccccc1)c1ccccc1F
InChIInChI=1S/C27H22F2N2O/c28-23-17-9-7-15-21(23)25(19-11-3-1-4-12-19)30-27(32)31-26(20-13-5-2-6-14-20)22-16-8-10-18-24(22)29/h1-18,25-26H,(H2,30,31,32)/t25-,26+
InChIKeyCYAWVJMZJCGYDV-WMPKNSHKSA-N
XLogP6.14
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

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1-[(1R)-1-(2-fluorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
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1-[(S)-(2-methylphenyl)-phenylmethyl]-3-propylurea
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CID 134028235

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-fluorophenyl)-phenylmethyl]-3-[(R)-(2-fluorophenyl)-phenylmethyl]urea?
The IUPAC name of 1-[(S)-(2-fluorophenyl)-phenylmethyl]-3-[(R)-(2-fluorophenyl)-phenylmethyl]urea (CID 2249543) is 1-[(S)-(2-fluorophenyl)-phenylmethyl]-3-[(R)-(2-fluorophenyl)-phenylmethyl]urea.
What is the SMILES notation for 1-[(S)-(2-fluorophenyl)-phenylmethyl]-3-[(R)-(2-fluorophenyl)-phenylmethyl]urea?
The canonical SMILES for 1-[(S)-(2-fluorophenyl)-phenylmethyl]-3-[(R)-(2-fluorophenyl)-phenylmethyl]urea is O=C(N[C@H](c1ccccc1)c1ccccc1F)N[C@@H](c1ccccc1)c1ccccc1F.
What is the InChIKey of 1-[(S)-(2-fluorophenyl)-phenylmethyl]-3-[(R)-(2-fluorophenyl)-phenylmethyl]urea?
The InChIKey is CYAWVJMZJCGYDV-WMPKNSHKSA-N. The full InChI is InChI=1S/C27H22F2N2O/c28-23-17-9-7-15-21(23)25(19-11-3-1-4-12-19)30-27(32)31-26(20-13-5-2-6-14-20)22-16-8-10-18-24(22)29/h1-18,25-26H,(H2,30,31,32)/t25-,26+.
What are the key properties of 1-[(S)-(2-fluorophenyl)-phenylmethyl]-3-[(R)-(2-fluorophenyl)-phenylmethyl]urea?
1-[(S)-(2-fluorophenyl)-phenylmethyl]-3-[(R)-(2-fluorophenyl)-phenylmethyl]urea has a molecular weight of 428.48 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2-fluorophenyl)-phenylmethyl]-3-[(R)-(2-fluorophenyl)-phenylmethyl]urea is sourced from PubChem (CID 2249543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).