tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-3-(2,2,2-trifluoroethyl)cyclopentyl]carbamate

C22H27F6N3O4 — CID 58916512

IUPACtert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-3-(2,2,2-trifluoroethyl)cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2CCn3c(cc(C(F)(F)F)cc3=O)C2)C1
InChIInChI=1S/C22H27F6N3O4/c1-19(2,3)35-18(34)29-14-4-5-20(10-14,12-21(23,24)25)17(33)30-6-7-31-15(11-30)8-13(9-16(31)32)22(26,27)28/h8-9,14H,4-7,10-12H2,1-3H3,(H,29,34)/t14-,20+/m1/s1
InChIKeyUUBDAVWOJSQYRG-VLIAUNLRSA-N
MW511.46 g/mol
LogP4.23
Rot. Bonds3

About tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-3-(2,2,2-trifluoroethyl)cyclopentyl]carbamate

tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-3-(2,2,2-trifluoroethyl)cyclopentyl]carbamate (PubChem CID 58916512) has the molecular formula C22H27F6N3O4 and a molecular weight of 511.46 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-3-(2,2,2-trifluoroethyl)cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-3-(2,2,2-trifluoroethyl)cyclopentyl]carbamate
PubChem CID58916512
Molecular FormulaC22H27F6N3O4
Molecular Weight511.46 g/mol
Exact Mass511.19
IUPAC Nametert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-3-(2,2,2-trifluoroethyl)cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2CCn3c(cc(C(F)(F)F)cc3=O)C2)C1
InChIInChI=1S/C22H27F6N3O4/c1-19(2,3)35-18(34)29-14-4-5-20(10-14,12-21(23,24)25)17(33)30-6-7-31-15(11-30)8-13(9-16(31)32)22(26,27)28/h8-9,14H,4-7,10-12H2,1-3H3,(H,29,34)/t14-,20+/m1/s1
InChIKeyUUBDAVWOJSQYRG-VLIAUNLRSA-N
XLogP4.23
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-3-(2,2,2-trifluoroethyl)cyclopentyl]carbamate with MolForge

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Related Compounds

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
2-[(1S,3R)-3-amino-1-(2,2,2-trifluoroethyl)cyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
CID 58916493
tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-3-propan-2-ylcyclopentyl]carbamate
CID 58916496
2-[(1S,3R)-3-amino-1-propan-2-ylcyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
CID 58916522
tert-butyl N-[(1S,4S)-4-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-4-propan-2-ylcyclopent-2-en-1-yl]carbamate
CID 58916525
2-[(1S,3R)-3-aminocyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane
CID 143085743
2-[(1S,3R)-3-aminocyclopentanecarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;butane
CID 143085783
tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4,9,9a-tetrahydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]cyclopentyl]carbamate
CID 146866067
tert-butyl N-[(4S)-4-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-4-propan-2-ylcyclopent-2-en-1-yl]carbamate
CID 164079712

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-3-(2,2,2-trifluoroethyl)cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-3-(2,2,2-trifluoroethyl)cyclopentyl]carbamate (CID 58916512) is tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-3-(2,2,2-trifluoroethyl)cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-3-(2,2,2-trifluoroethyl)cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-3-(2,2,2-trifluoroethyl)cyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2CCn3c(cc(C(F)(F)F)cc3=O)C2)C1.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-3-(2,2,2-trifluoroethyl)cyclopentyl]carbamate?
The InChIKey is UUBDAVWOJSQYRG-VLIAUNLRSA-N. The full InChI is InChI=1S/C22H27F6N3O4/c1-19(2,3)35-18(34)29-14-4-5-20(10-14,12-21(23,24)25)17(33)30-6-7-31-15(11-30)8-13(9-16(31)32)22(26,27)28/h8-9,14H,4-7,10-12H2,1-3H3,(H,29,34)/t14-,20+/m1/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-3-(2,2,2-trifluoroethyl)cyclopentyl]carbamate?
tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-3-(2,2,2-trifluoroethyl)cyclopentyl]carbamate has a molecular weight of 511.46 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-3-[6-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazine-2-carbonyl]-3-(2,2,2-trifluoroethyl)cyclopentyl]carbamate is sourced from PubChem (CID 58916512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).