(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C16H22F3N5O — CID 56882488

IUPAC(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(c3nccc(C(F)(F)F)n3)CC[C@H]21
InChIInChI=1S/C16H22F3N5O/c1-20-7-9-24-12-5-8-23(10-11(12)2-3-14(24)25)15-21-6-4-13(22-15)16(17,18)19/h4,6,11-12,20H,2-3,5,7-10H2,1H3/t11-,12+/m0/s1
InChIKeyUJVHSDWEYYUMSA-NWDGAFQWSA-N
MW357.38 g/mol
LogP1.53
Rot. Bonds4

About (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56882488) has the molecular formula C16H22F3N5O and a molecular weight of 357.38 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56882488
Molecular FormulaC16H22F3N5O
Molecular Weight357.38 g/mol
Exact Mass357.18
IUPAC Name(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(c3nccc(C(F)(F)F)n3)CC[C@H]21
InChIInChI=1S/C16H22F3N5O/c1-20-7-9-24-12-5-8-23(10-11(12)2-3-14(24)25)15-21-6-4-13(22-15)16(17,18)19/h4,6,11-12,20H,2-3,5,7-10H2,1H3/t11-,12+/m0/s1
InChIKeyUJVHSDWEYYUMSA-NWDGAFQWSA-N
XLogP1.53
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

US9624218, Example 16
CID 138374302
1-(4-Methyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid cycloheptylamide
CID 646431
N-(4-methylcyclohexyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91809779
(4aS*,8aR*)-6-(5-fluoropyrimidin-2-yl)-1-[2-(1H-imidazol-4-yl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56908246
2-Allyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70710344
(4aS*,8aR*)-6-(5-fluoropyrimidin-2-yl)-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 70743436
N-{1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}cyclohexanecarboxamide
CID 91809780
N-Cyclohexyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 56593003
N-cyclohexyl-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223170
N-cyclohexyl-1-(4-methyl-2-pyrimidinyl)-3-piperidinecarboxamide
CID 3223379
1-(4-Methylpyrimidin-2-YL)-N-(prop-2-EN-1-YL)piperidine-3-carboxamide
CID 3223400
N-Cyclopentyl-1-(4-methyl-2-pyrimidinyl)-3-piperidinecarboxamide
CID 3468284

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56882488) is (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CNCCN1C(=O)CC[C@H]2CN(c3nccc(C(F)(F)F)n3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is UJVHSDWEYYUMSA-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H22F3N5O/c1-20-7-9-24-12-5-8-23(10-11(12)2-3-14(24)25)15-21-6-4-13(22-15)16(17,18)19/h4,6,11-12,20H,2-3,5,7-10H2,1H3/t11-,12+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 357.38 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56882488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).