2,2,2-trifluoro-1-[6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-3-pyridinyl]ethanol

C25H28F3N5O3 — CID 121335892

IUPAC2,2,2-trifluoro-1-[6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-3-pyridinyl]ethanol
SMILESOC(c1ccc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)nc1)C(F)(F)F
InChIInChI=1S/C25H28F3N5O3/c26-25(27,28)24(34)16-1-6-22(31-15-16)32-17-2-4-19(5-3-17)36-21-14-18(33-9-11-35-12-10-33)13-20-23(21)30-8-7-29-20/h1,6-8,13-15,17,19,24,34H,2-5,9-12H2,(H,31,32)
InChIKeyMCPGOOFNSYYLPN-UHFFFAOYSA-N
MW503.53 g/mol
LogP4.26
Rot. Bonds6

About 2,2,2-trifluoro-1-[6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-3-pyridinyl]ethanol

2,2,2-trifluoro-1-[6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-3-pyridinyl]ethanol (PubChem CID 121335892) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-3-pyridinyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-3-pyridinyl]ethanol
PubChem CID121335892
Molecular FormulaC25H28F3N5O3
Molecular Weight503.53 g/mol
Exact Mass503.21
IUPAC Name2,2,2-trifluoro-1-[6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-3-pyridinyl]ethanol
SMILESOC(c1ccc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)nc1)C(F)(F)F
InChIInChI=1S/C25H28F3N5O3/c26-25(27,28)24(34)16-1-6-22(31-15-16)32-17-2-4-19(5-3-17)36-21-14-18(33-9-11-35-12-10-33)13-20-23(21)30-8-7-29-20/h1,6-8,13-15,17,19,24,34H,2-5,9-12H2,(H,31,32)
InChIKeyMCPGOOFNSYYLPN-UHFFFAOYSA-N
XLogP4.26
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,2,2-trifluoro-1-[6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-3-pyridinyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-3-pyridinyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-3-pyridinyl]ethanol (CID 121335892) is 2,2,2-trifluoro-1-[6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-3-pyridinyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-3-pyridinyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-3-pyridinyl]ethanol is OC(c1ccc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)nc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-3-pyridinyl]ethanol?
The InChIKey is MCPGOOFNSYYLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3/c26-25(27,28)24(34)16-1-6-22(31-15-16)32-17-2-4-19(5-3-17)36-21-14-18(33-9-11-35-12-10-33)13-20-23(21)30-8-7-29-20/h1,6-8,13-15,17,19,24,34H,2-5,9-12H2,(H,31,32).
What are the key properties of 2,2,2-trifluoro-1-[6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-3-pyridinyl]ethanol?
2,2,2-trifluoro-1-[6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-3-pyridinyl]ethanol has a molecular weight of 503.53 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]-3-pyridinyl]ethanol is sourced from PubChem (CID 121335892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).