2-[(1S,3R)-3-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one

C22H27F6N3O3 — CID 11752293

IUPAC2-[(1S,3R)-3-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
SMILESO=C(N1CCn2c(cc(C(F)(F)F)cc2=O)C1)[C@@]1(CC(F)(F)F)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C22H27F6N3O3/c23-21(24,25)13-20(4-1-16(11-20)29-15-2-7-34-8-3-15)19(33)30-5-6-31-17(12-30)9-14(10-18(31)32)22(26,27)28/h9-10,15-16,29H,1-8,11-13H2/t16-,20+/m1/s1
InChIKeyQRCUKGJNVBGJNN-UZLBHIALSA-N
MW495.46 g/mol
LogP3.47
Rot. Bonds4

About 2-[(1S,3R)-3-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one

2-[(1S,3R)-3-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one (PubChem CID 11752293) has the molecular formula C22H27F6N3O3 and a molecular weight of 495.46 g/mol. Its IUPAC name is 2-[(1S,3R)-3-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-[(1S,3R)-3-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
PubChem CID11752293
Molecular FormulaC22H27F6N3O3
Molecular Weight495.46 g/mol
Exact Mass495.20
IUPAC Name2-[(1S,3R)-3-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
SMILESO=C(N1CCn2c(cc(C(F)(F)F)cc2=O)C1)[C@@]1(CC(F)(F)F)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C22H27F6N3O3/c23-21(24,25)13-20(4-1-16(11-20)29-15-2-7-34-8-3-15)19(33)30-5-6-31-17(12-30)9-14(10-18(31)32)22(26,27)28/h9-10,15-16,29H,1-8,11-13H2/t16-,20+/m1/s1
InChIKeyQRCUKGJNVBGJNN-UZLBHIALSA-N
XLogP3.47
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,3R)-3-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
The IUPAC name of 2-[(1S,3R)-3-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one (CID 11752293) is 2-[(1S,3R)-3-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-[(1S,3R)-3-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-[(1S,3R)-3-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one is O=C(N1CCn2c(cc(C(F)(F)F)cc2=O)C1)[C@@]1(CC(F)(F)F)CC[C@@H](NC2CCOCC2)C1.
What is the InChIKey of 2-[(1S,3R)-3-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
The InChIKey is QRCUKGJNVBGJNN-UZLBHIALSA-N. The full InChI is InChI=1S/C22H27F6N3O3/c23-21(24,25)13-20(4-1-16(11-20)29-15-2-7-34-8-3-15)19(33)30-5-6-31-17(12-30)9-14(10-18(31)32)22(26,27)28/h9-10,15-16,29H,1-8,11-13H2/t16-,20+/m1/s1.
What are the key properties of 2-[(1S,3R)-3-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
2-[(1S,3R)-3-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one has a molecular weight of 495.46 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one is sourced from PubChem (CID 11752293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).