1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-[(2-imidazol-1-yl-3-pyridinyl)methyl]urea

C19H19F3N6O — CID 112835929

IUPAC1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-[(2-imidazol-1-yl-3-pyridinyl)methyl]urea
SMILESCN(C)c1ccc(C(F)(F)F)cc1NC(=O)NCc1cccnc1-n1ccnc1
InChIInChI=1S/C19H19F3N6O/c1-27(2)16-6-5-14(19(20,21)22)10-15(16)26-18(29)25-11-13-4-3-7-24-17(13)28-9-8-23-12-28/h3-10,12H,11H2,1-2H3,(H2,25,26,29)
InChIKeyAVCDROKKADIDDQ-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.67
Rot. Bonds5

About 1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-[(2-imidazol-1-yl-3-pyridinyl)methyl]urea

1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-[(2-imidazol-1-yl-3-pyridinyl)methyl]urea (PubChem CID 112835929) has the molecular formula C19H19F3N6O and a molecular weight of 404.40 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-[(2-imidazol-1-yl-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-[(2-imidazol-1-yl-3-pyridinyl)methyl]urea
PubChem CID112835929
Molecular FormulaC19H19F3N6O
Molecular Weight404.40 g/mol
Exact Mass404.16
IUPAC Name1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-[(2-imidazol-1-yl-3-pyridinyl)methyl]urea
SMILESCN(C)c1ccc(C(F)(F)F)cc1NC(=O)NCc1cccnc1-n1ccnc1
InChIInChI=1S/C19H19F3N6O/c1-27(2)16-6-5-14(19(20,21)22)10-15(16)26-18(29)25-11-13-4-3-7-24-17(13)28-9-8-23-12-28/h3-10,12H,11H2,1-2H3,(H2,25,26,29)
InChIKeyAVCDROKKADIDDQ-UHFFFAOYSA-N
XLogP3.67
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-[(2-imidazol-1-yl-3-pyridinyl)methyl]urea?
The IUPAC name of 1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-[(2-imidazol-1-yl-3-pyridinyl)methyl]urea (CID 112835929) is 1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-[(2-imidazol-1-yl-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-[(2-imidazol-1-yl-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-[(2-imidazol-1-yl-3-pyridinyl)methyl]urea is CN(C)c1ccc(C(F)(F)F)cc1NC(=O)NCc1cccnc1-n1ccnc1.
What is the InChIKey of 1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-[(2-imidazol-1-yl-3-pyridinyl)methyl]urea?
The InChIKey is AVCDROKKADIDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O/c1-27(2)16-6-5-14(19(20,21)22)10-15(16)26-18(29)25-11-13-4-3-7-24-17(13)28-9-8-23-12-28/h3-10,12H,11H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-[(2-imidazol-1-yl-3-pyridinyl)methyl]urea?
1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-[(2-imidazol-1-yl-3-pyridinyl)methyl]urea has a molecular weight of 404.40 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-[(2-imidazol-1-yl-3-pyridinyl)methyl]urea is sourced from PubChem (CID 112835929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).