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

C20H18F3N5O — CID 168955841

IUPAC1-[(1R,2S)-2-phenylcyclopropyl]-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]1c1ccccc1
InChIInChI=1S/C20H18F3N5O/c21-20(22,23)17-11-28(12-26-17)18-8-13(6-7-24-18)10-25-19(29)27-16-9-15(16)14-4-2-1-3-5-14/h1-8,11-12,15-16H,9-10H2,(H2,25,27,29)/t15-,16+/m0/s1
InChIKeyQWSKNJYKXSDELM-JKSUJKDBSA-N
MW401.39 g/mol
LogP3.64
Rot. Bonds5

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

1-[(1R,2S)-2-phenylcyclopropyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea (PubChem CID 168955841) has the molecular formula C20H18F3N5O and a molecular weight of 401.39 g/mol. Its IUPAC name is 1-[(1R,2S)-2-phenylcyclopropyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-phenylcyclopropyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea
PubChem CID168955841
Molecular FormulaC20H18F3N5O
Molecular Weight401.39 g/mol
Exact Mass401.15
IUPAC Name1-[(1R,2S)-2-phenylcyclopropyl]-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]1c1ccccc1
InChIInChI=1S/C20H18F3N5O/c21-20(22,23)17-11-28(12-26-17)18-8-13(6-7-24-18)10-25-19(29)27-16-9-15(16)14-4-2-1-3-5-14/h1-8,11-12,15-16H,9-10H2,(H2,25,27,29)/t15-,16+/m0/s1
InChIKeyQWSKNJYKXSDELM-JKSUJKDBSA-N
XLogP3.64
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-phenylcyclopropyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea?
The IUPAC name of 1-[(1R,2S)-2-phenylcyclopropyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea (CID 168955841) is 1-[(1R,2S)-2-phenylcyclopropyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[(1R,2S)-2-phenylcyclopropyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea?
The canonical SMILES for 1-[(1R,2S)-2-phenylcyclopropyl]-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]1c1ccccc1.
What is the InChIKey of 1-[(1R,2S)-2-phenylcyclopropyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea?
The InChIKey is QWSKNJYKXSDELM-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H18F3N5O/c21-20(22,23)17-11-28(12-26-17)18-8-13(6-7-24-18)10-25-19(29)27-16-9-15(16)14-4-2-1-3-5-14/h1-8,11-12,15-16H,9-10H2,(H2,25,27,29)/t15-,16+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-phenylcyclopropyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea?
1-[(1R,2S)-2-phenylcyclopropyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea has a molecular weight of 401.39 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-phenylcyclopropyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea is sourced from PubChem (CID 168955841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).