1-[(4-cyanophenyl)-(2,6-dioxocyclohexyl)methyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea

C21H17F3N4O3 — CID 123654351

IUPAC1-[(4-cyanophenyl)-(2,6-dioxocyclohexyl)methyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESN#Cc1ccc(C(NC(=O)Nc2cc(C(F)(F)F)ccn2)C2C(=O)CCCC2=O)cc1
InChIInChI=1S/C21H17F3N4O3/c22-21(23,24)14-8-9-26-17(10-14)27-20(31)28-19(13-6-4-12(11-25)5-7-13)18-15(29)2-1-3-16(18)30/h4-10,18-19H,1-3H2,(H2,26,27,28,31)
InChIKeyASNIUNSZAYHZTA-UHFFFAOYSA-N
MW430.39 g/mol
LogP3.77
Rot. Bonds4

About 1-[(4-cyanophenyl)-(2,6-dioxocyclohexyl)methyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea

1-[(4-cyanophenyl)-(2,6-dioxocyclohexyl)methyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 123654351) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)-(2,6-dioxocyclohexyl)methyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[(4-cyanophenyl)-(2,6-dioxocyclohexyl)methyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID123654351
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC Name1-[(4-cyanophenyl)-(2,6-dioxocyclohexyl)methyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESN#Cc1ccc(C(NC(=O)Nc2cc(C(F)(F)F)ccn2)C2C(=O)CCCC2=O)cc1
InChIInChI=1S/C21H17F3N4O3/c22-21(23,24)14-8-9-26-17(10-14)27-20(31)28-19(13-6-4-12(11-25)5-7-13)18-15(29)2-1-3-16(18)30/h4-10,18-19H,1-3H2,(H2,26,27,28,31)
InChIKeyASNIUNSZAYHZTA-UHFFFAOYSA-N
XLogP3.77
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)-(2,6-dioxocyclohexyl)methyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[(4-cyanophenyl)-(2,6-dioxocyclohexyl)methyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (CID 123654351) is 1-[(4-cyanophenyl)-(2,6-dioxocyclohexyl)methyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[(4-cyanophenyl)-(2,6-dioxocyclohexyl)methyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[(4-cyanophenyl)-(2,6-dioxocyclohexyl)methyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is N#Cc1ccc(C(NC(=O)Nc2cc(C(F)(F)F)ccn2)C2C(=O)CCCC2=O)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)-(2,6-dioxocyclohexyl)methyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is ASNIUNSZAYHZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c22-21(23,24)14-8-9-26-17(10-14)27-20(31)28-19(13-6-4-12(11-25)5-7-13)18-15(29)2-1-3-16(18)30/h4-10,18-19H,1-3H2,(H2,26,27,28,31).
What are the key properties of 1-[(4-cyanophenyl)-(2,6-dioxocyclohexyl)methyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
1-[(4-cyanophenyl)-(2,6-dioxocyclohexyl)methyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 430.39 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)-(2,6-dioxocyclohexyl)methyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 123654351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).