N-[(3R,5R)-5-cyclopropyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide

C46H56F6N10O4 — CID 129251060

IUPACN-[(3R,5R)-5-cyclopropyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide
SMILESO=C(CN1CCOCC1)N[C@@H]1C[C@H](C2CC2)CN(c2ccc(C(F)(F)F)c3nccnc23)C1.O=C(CN1CCOCC1)N[C@@H]1C[C@H](C2CC2)CN(c2ccc(C(F)(F)F)c3nccnc23)C1
InChIInChI=1S/2C23H28F3N5O2/c2*24-23(25,26)18-3-4-19(22-21(18)27-5-6-28-22)31-12-16(15-1-2-15)11-17(13-31)29-20(32)14-30-7-9-33-10-8-30/h2*3-6,15-17H,1-2,7-14H2,(H,29,32)/t2*16-,17+/m00/s1
InChIKeyQIIICACDCZJLFW-FKQLZKTASA-N
MW927.01 g/mol
LogP5.40
Rot. Bonds10

About N-[(3R,5R)-5-cyclopropyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide

N-[(3R,5R)-5-cyclopropyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide (PubChem CID 129251060) has the molecular formula C46H56F6N10O4 and a molecular weight of 927.01 g/mol. Its IUPAC name is N-[(3R,5R)-5-cyclopropyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[(3R,5R)-5-cyclopropyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide
PubChem CID129251060
Molecular FormulaC46H56F6N10O4
Molecular Weight927.01 g/mol
Exact Mass926.44
IUPAC NameN-[(3R,5R)-5-cyclopropyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide
SMILESO=C(CN1CCOCC1)N[C@@H]1C[C@H](C2CC2)CN(c2ccc(C(F)(F)F)c3nccnc23)C1.O=C(CN1CCOCC1)N[C@@H]1C[C@H](C2CC2)CN(c2ccc(C(F)(F)F)c3nccnc23)C1
InChIInChI=1S/2C23H28F3N5O2/c2*24-23(25,26)18-3-4-19(22-21(18)27-5-6-28-22)31-12-16(15-1-2-15)11-17(13-31)29-20(32)14-30-7-9-33-10-8-30/h2*3-6,15-17H,1-2,7-14H2,(H,29,32)/t2*16-,17+/m00/s1
InChIKeyQIIICACDCZJLFW-FKQLZKTASA-N
XLogP5.40
TPSA141.18 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.01
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5R)-5-cyclopropyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[(3R,5R)-5-cyclopropyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide (CID 129251060) is N-[(3R,5R)-5-cyclopropyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[(3R,5R)-5-cyclopropyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[(3R,5R)-5-cyclopropyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide is O=C(CN1CCOCC1)N[C@@H]1C[C@H](C2CC2)CN(c2ccc(C(F)(F)F)c3nccnc23)C1.O=C(CN1CCOCC1)N[C@@H]1C[C@H](C2CC2)CN(c2ccc(C(F)(F)F)c3nccnc23)C1.
What is the InChIKey of N-[(3R,5R)-5-cyclopropyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide?
The InChIKey is QIIICACDCZJLFW-FKQLZKTASA-N. The full InChI is InChI=1S/2C23H28F3N5O2/c2*24-23(25,26)18-3-4-19(22-21(18)27-5-6-28-22)31-12-16(15-1-2-15)11-17(13-31)29-20(32)14-30-7-9-33-10-8-30/h2*3-6,15-17H,1-2,7-14H2,(H,29,32)/t2*16-,17+/m00/s1.
What are the key properties of N-[(3R,5R)-5-cyclopropyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide?
N-[(3R,5R)-5-cyclopropyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide has a molecular weight of 927.01 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5R)-5-cyclopropyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 129251060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).