N-(cyclopropylmethyl)-6-methyl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid

C20H27F3N4O4 — CID 155824974

IUPACN-(cyclopropylmethyl)-6-methyl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1CN(c2ncccn2)CCC12CCC(C(=O)NCC1CC1)O2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O2.C2HF3O2/c1-13-12-22(17-19-8-2-9-20-17)10-7-18(13)6-5-15(24-18)16(23)21-11-14-3-4-14;3-2(4,5)1(6)7/h2,8-9,13-15H,3-7,10-12H2,1H3,(H,21,23);(H,6,7)
InChIKeyXPIYYZUFCZLEHI-UHFFFAOYSA-N
MW444.45 g/mol
LogP2.40
Rot. Bonds4

About N-(cyclopropylmethyl)-6-methyl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid

N-(cyclopropylmethyl)-6-methyl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155824974) has the molecular formula C20H27F3N4O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-6-methyl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-6-methyl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155824974
Molecular FormulaC20H27F3N4O4
Molecular Weight444.45 g/mol
Exact Mass444.20
IUPAC NameN-(cyclopropylmethyl)-6-methyl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1CN(c2ncccn2)CCC12CCC(C(=O)NCC1CC1)O2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O2.C2HF3O2/c1-13-12-22(17-19-8-2-9-20-17)10-7-18(13)6-5-15(24-18)16(23)21-11-14-3-4-14;3-2(4,5)1(6)7/h2,8-9,13-15H,3-7,10-12H2,1H3,(H,21,23);(H,6,7)
InChIKeyXPIYYZUFCZLEHI-UHFFFAOYSA-N
XLogP2.40
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-2-[(8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-yl)oxy]acetamide;2,2,2-trifluoroacetic acid
CID 118742869
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021560
(2S,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021888
(4R,4aS,8aR)-N-(cyclopropylmethyl)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021895
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127022398
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 127023285
[(2S)-oxolan-2-yl]-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid
CID 155823506
(3S,3aR,7aR)-N-cyclopropyl-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155823546
(3aS,4S,7aS)-N-(cyclopropylmethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155824035
(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155824099
Oxan-4-yl-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155824571
2-methoxy-N-[[(5R,7S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 155825267

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-6-methyl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(cyclopropylmethyl)-6-methyl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155824974) is N-(cyclopropylmethyl)-6-methyl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(cyclopropylmethyl)-6-methyl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(cyclopropylmethyl)-6-methyl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid is CC1CN(c2ncccn2)CCC12CCC(C(=O)NCC1CC1)O2.O=C(O)C(F)(F)F.
What is the InChIKey of N-(cyclopropylmethyl)-6-methyl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XPIYYZUFCZLEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2.C2HF3O2/c1-13-12-22(17-19-8-2-9-20-17)10-7-18(13)6-5-15(24-18)16(23)21-11-14-3-4-14;3-2(4,5)1(6)7/h2,8-9,13-15H,3-7,10-12H2,1H3,(H,21,23);(H,6,7).
What are the key properties of N-(cyclopropylmethyl)-6-methyl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid?
N-(cyclopropylmethyl)-6-methyl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 444.45 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-6-methyl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).