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

C23H40F4N6O2 — CID 140573652

IUPACN-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide
SMILESO=C(NC1CCN(C2NC(NCC3CCC(F)CC3)NC(OCC(F)(F)F)N2)C1)C1CCCCC1
InChIInChI=1S/C23H40F4N6O2/c24-17-8-6-15(7-9-17)12-28-20-30-21(32-22(31-20)35-14-23(25,26)27)33-11-10-18(13-33)29-19(34)16-4-2-1-3-5-16/h15-18,20-22,28,30-32H,1-14H2,(H,29,34)
InChIKeyPQMBGIHTWKDPSP-UHFFFAOYSA-N
MW508.61 g/mol
LogP2.09
Rot. Bonds8

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

N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide (PubChem CID 140573652) has the molecular formula C23H40F4N6O2 and a molecular weight of 508.61 g/mol. Its IUPAC name is N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide
PubChem CID140573652
Molecular FormulaC23H40F4N6O2
Molecular Weight508.61 g/mol
Exact Mass508.31
IUPAC NameN-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide
SMILESO=C(NC1CCN(C2NC(NCC3CCC(F)CC3)NC(OCC(F)(F)F)N2)C1)C1CCCCC1
InChIInChI=1S/C23H40F4N6O2/c24-17-8-6-15(7-9-17)12-28-20-30-21(32-22(31-20)35-14-23(25,26)27)33-11-10-18(13-33)29-19(34)16-4-2-1-3-5-16/h15-18,20-22,28,30-32H,1-14H2,(H,29,34)
InChIKeyPQMBGIHTWKDPSP-UHFFFAOYSA-N
XLogP2.09
TPSA89.69 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide (CID 140573652) is N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide is O=C(NC1CCN(C2NC(NCC3CCC(F)CC3)NC(OCC(F)(F)F)N2)C1)C1CCCCC1.
What is the InChIKey of N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide?
The InChIKey is PQMBGIHTWKDPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40F4N6O2/c24-17-8-6-15(7-9-17)12-28-20-30-21(32-22(31-20)35-14-23(25,26)27)33-11-10-18(13-33)29-19(34)16-4-2-1-3-5-16/h15-18,20-22,28,30-32H,1-14H2,(H,29,34).
What are the key properties of N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide?
N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide has a molecular weight of 508.61 g/mol, XLogP of 2.09, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(4-fluorocyclohexyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazinan-2-yl]pyrrolidin-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 140573652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).