4-fluoro-N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexane-1-carboxamide

C23H39F5N6O2 — CID 140573678

IUPAC4-fluoro-N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexane-1-carboxamide
SMILESO=C(NC1CCN(C2NC(NCC3CCC(F)CC3)NC(OCC(F)(F)F)N2)C1)C1CCC(F)CC1
InChIInChI=1S/C23H39F5N6O2/c24-16-5-1-14(2-6-16)11-29-20-31-21(33-22(32-20)36-13-23(26,27)28)34-10-9-18(12-34)30-19(35)15-3-7-17(25)8-4-15/h14-18,20-22,29,31-33H,1-13H2,(H,30,35)
InChIKeyKHJIYOUDHHHNKA-UHFFFAOYSA-N
MW526.60 g/mol
LogP2.04
Rot. Bonds8

About 4-fluoro-N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexane-1-carboxamide

4-fluoro-N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexane-1-carboxamide (PubChem CID 140573678) has the molecular formula C23H39F5N6O2 and a molecular weight of 526.60 g/mol. Its IUPAC name is 4-fluoro-N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexane-1-carboxamide
PubChem CID140573678
Molecular FormulaC23H39F5N6O2
Molecular Weight526.60 g/mol
Exact Mass526.31
IUPAC Name4-fluoro-N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexane-1-carboxamide
SMILESO=C(NC1CCN(C2NC(NCC3CCC(F)CC3)NC(OCC(F)(F)F)N2)C1)C1CCC(F)CC1
InChIInChI=1S/C23H39F5N6O2/c24-16-5-1-14(2-6-16)11-29-20-31-21(33-22(32-20)36-13-23(26,27)28)34-10-9-18(12-34)30-19(35)15-3-7-17(25)8-4-15/h14-18,20-22,29,31-33H,1-13H2,(H,30,35)
InChIKeyKHJIYOUDHHHNKA-UHFFFAOYSA-N
XLogP2.04
TPSA89.69 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 52.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-fluoro-N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexane-1-carboxamide (CID 140573678) is 4-fluoro-N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-fluoro-N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-fluoro-N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexane-1-carboxamide is O=C(NC1CCN(C2NC(NCC3CCC(F)CC3)NC(OCC(F)(F)F)N2)C1)C1CCC(F)CC1.
What is the InChIKey of 4-fluoro-N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexane-1-carboxamide?
The InChIKey is KHJIYOUDHHHNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39F5N6O2/c24-16-5-1-14(2-6-16)11-29-20-31-21(33-22(32-20)36-13-23(26,27)28)34-10-9-18(12-34)30-19(35)15-3-7-17(25)8-4-15/h14-18,20-22,29,31-33H,1-13H2,(H,30,35).
What are the key properties of 4-fluoro-N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexane-1-carboxamide?
4-fluoro-N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexane-1-carboxamide has a molecular weight of 526.60 g/mol, XLogP of 2.04, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 140573678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).