1-[(S)-1H-benzimidazol-2-yl(phenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea

C22H17F3N4O2 — CID 127254881

IUPAC1-[(S)-1H-benzimidazol-2-yl(phenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N[C@@H](c1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H17F3N4O2/c23-22(24,25)31-16-12-10-15(11-13-16)26-21(30)29-19(14-6-2-1-3-7-14)20-27-17-8-4-5-9-18(17)28-20/h1-13,19H,(H,27,28)(H2,26,29,30)/t19-/m0/s1
InChIKeyLWQPVKQXGITMBL-IBGZPJMESA-N
MW426.40 g/mol
LogP5.37
Rot. Bonds5

About 1-[(S)-1H-benzimidazol-2-yl(phenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[(S)-1H-benzimidazol-2-yl(phenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 127254881) has the molecular formula C22H17F3N4O2 and a molecular weight of 426.40 g/mol. Its IUPAC name is 1-[(S)-1H-benzimidazol-2-yl(phenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(S)-1H-benzimidazol-2-yl(phenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID127254881
Molecular FormulaC22H17F3N4O2
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC Name1-[(S)-1H-benzimidazol-2-yl(phenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N[C@@H](c1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H17F3N4O2/c23-22(24,25)31-16-12-10-15(11-13-16)26-21(30)29-19(14-6-2-1-3-7-14)20-27-17-8-4-5-9-18(17)28-20/h1-13,19H,(H,27,28)(H2,26,29,30)/t19-/m0/s1
InChIKeyLWQPVKQXGITMBL-IBGZPJMESA-N
XLogP5.37
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.40
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-1H-benzimidazol-2-yl(phenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[(S)-1H-benzimidazol-2-yl(phenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 127254881) is 1-[(S)-1H-benzimidazol-2-yl(phenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[(S)-1H-benzimidazol-2-yl(phenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[(S)-1H-benzimidazol-2-yl(phenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@@H](c1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 1-[(S)-1H-benzimidazol-2-yl(phenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is LWQPVKQXGITMBL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H17F3N4O2/c23-22(24,25)31-16-12-10-15(11-13-16)26-21(30)29-19(14-6-2-1-3-7-14)20-27-17-8-4-5-9-18(17)28-20/h1-13,19H,(H,27,28)(H2,26,29,30)/t19-/m0/s1.
What are the key properties of 1-[(S)-1H-benzimidazol-2-yl(phenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[(S)-1H-benzimidazol-2-yl(phenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 426.40 g/mol, XLogP of 5.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-1H-benzimidazol-2-yl(phenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 127254881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).