1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea

C18H20F3N5O — CID 168892247

IUPAC1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea
SMILESO=C(NCc1ccnc(-n2cnc(C(F)(F)F)c2)c1)N[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C18H20F3N5O/c19-18(20,21)15-9-26(10-24-15)16-7-12(3-4-22-16)8-23-17(27)25-14-6-11-1-2-13(14)5-11/h3-4,7,9-11,13-14H,1-2,5-6,8H2,(H2,23,25,27)/t11-,13+,14+/m1/s1
InChIKeyCEYZDIIQXKWIQB-XBFCOCLRSA-N
MW379.39 g/mol
LogP3.27
Rot. Bonds4

About 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea

1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea (PubChem CID 168892247) has the molecular formula C18H20F3N5O and a molecular weight of 379.39 g/mol. Its IUPAC name is 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea
PubChem CID168892247
Molecular FormulaC18H20F3N5O
Molecular Weight379.39 g/mol
Exact Mass379.16
IUPAC Name1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea
SMILESO=C(NCc1ccnc(-n2cnc(C(F)(F)F)c2)c1)N[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C18H20F3N5O/c19-18(20,21)15-9-26(10-24-15)16-7-12(3-4-22-16)8-23-17(27)25-14-6-11-1-2-13(14)5-11/h3-4,7,9-11,13-14H,1-2,5-6,8H2,(H2,23,25,27)/t11-,13+,14+/m1/s1
InChIKeyCEYZDIIQXKWIQB-XBFCOCLRSA-N
XLogP3.27
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea?
The IUPAC name of 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea (CID 168892247) is 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea?
The canonical SMILES for 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea is O=C(NCc1ccnc(-n2cnc(C(F)(F)F)c2)c1)N[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea?
The InChIKey is CEYZDIIQXKWIQB-XBFCOCLRSA-N. The full InChI is InChI=1S/C18H20F3N5O/c19-18(20,21)15-9-26(10-24-15)16-7-12(3-4-22-16)8-23-17(27)25-14-6-11-1-2-13(14)5-11/h3-4,7,9-11,13-14H,1-2,5-6,8H2,(H2,23,25,27)/t11-,13+,14+/m1/s1.
What are the key properties of 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea?
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea has a molecular weight of 379.39 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea is sourced from PubChem (CID 168892247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).