N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxamide

C21H20F4N4O — CID 170205996

IUPACN-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)c(-c2ncc(F)cn2)c1)N1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H20F4N4O/c22-13-9-26-19(27-10-13)17-8-14(1-2-18(17)21(23,24)25)28-20(30)29-15-4-11-3-12(6-15)7-16(29)5-11/h1-2,8-12,15-16H,3-7H2,(H,28,30)
InChIKeyCLXQLWCYYHARCS-UHFFFAOYSA-N
MW420.41 g/mol
LogP5.10
Rot. Bonds2

About N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxamide

N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxamide (PubChem CID 170205996) has the molecular formula C21H20F4N4O and a molecular weight of 420.41 g/mol. Its IUPAC name is N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxamide.

Molecular Properties

Compound NameN-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxamide
PubChem CID170205996
Molecular FormulaC21H20F4N4O
Molecular Weight420.41 g/mol
Exact Mass420.16
IUPAC NameN-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)c(-c2ncc(F)cn2)c1)N1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H20F4N4O/c22-13-9-26-19(27-10-13)17-8-14(1-2-18(17)21(23,24)25)28-20(30)29-15-4-11-3-12(6-15)7-16(29)5-11/h1-2,8-12,15-16H,3-7H2,(H,28,30)
InChIKeyCLXQLWCYYHARCS-UHFFFAOYSA-N
XLogP5.10
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.41
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxamide?
The IUPAC name of N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxamide (CID 170205996) is N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxamide.
What is the SMILES notation for N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxamide?
The canonical SMILES for N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxamide is O=C(Nc1ccc(C(F)(F)F)c(-c2ncc(F)cn2)c1)N1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxamide?
The InChIKey is CLXQLWCYYHARCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O/c22-13-9-26-19(27-10-13)17-8-14(1-2-18(17)21(23,24)25)28-20(30)29-15-4-11-3-12(6-15)7-16(29)5-11/h1-2,8-12,15-16H,3-7H2,(H,28,30).
What are the key properties of N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxamide?
N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxamide has a molecular weight of 420.41 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-fluoropyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxamide is sourced from PubChem (CID 170205996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).