1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclobutane-1-carboxamide

C20H20F3N5O — CID 52942171

IUPAC1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclobutane-1-carboxamide
SMILESN#Cc1nc(CCCNC2(C(N)=O)CCC2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H20F3N5O/c21-20(22,23)14-5-1-4-13(10-14)16-11-15(27-17(12-24)28-16)6-2-9-26-19(18(25)29)7-3-8-19/h1,4-5,10-11,26H,2-3,6-9H2,(H2,25,29)
InChIKeyPKCHSZZZFHSIGB-UHFFFAOYSA-N
MW403.41 g/mol
LogP2.96
Rot. Bonds7

About 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclobutane-1-carboxamide

1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclobutane-1-carboxamide (PubChem CID 52942171) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclobutane-1-carboxamide
PubChem CID52942171
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclobutane-1-carboxamide
SMILESN#Cc1nc(CCCNC2(C(N)=O)CCC2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H20F3N5O/c21-20(22,23)14-5-1-4-13(10-14)16-11-15(27-17(12-24)28-16)6-2-9-26-19(18(25)29)7-3-8-19/h1,4-5,10-11,26H,2-3,6-9H2,(H2,25,29)
InChIKeyPKCHSZZZFHSIGB-UHFFFAOYSA-N
XLogP2.96
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclobutane-1-carboxamide?
The IUPAC name of 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclobutane-1-carboxamide (CID 52942171) is 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclobutane-1-carboxamide?
The canonical SMILES for 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclobutane-1-carboxamide is N#Cc1nc(CCCNC2(C(N)=O)CCC2)cc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclobutane-1-carboxamide?
The InChIKey is PKCHSZZZFHSIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O/c21-20(22,23)14-5-1-4-13(10-14)16-11-15(27-17(12-24)28-16)6-2-9-26-19(18(25)29)7-3-8-19/h1,4-5,10-11,26H,2-3,6-9H2,(H2,25,29).
What are the key properties of 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclobutane-1-carboxamide?
1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclobutane-1-carboxamide has a molecular weight of 403.41 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]cyclobutane-1-carboxamide is sourced from PubChem (CID 52942171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).