(4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

C22H26ClF3N2O3 — CID 157169483

IUPAC(4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(Cc4ccc(C(F)(F)F)cc4Cl)CC3)C[C@H]2C1
InChIInChI=1S/C22H26ClF3N2O3/c23-19-11-17(22(24,25)26)2-1-15(19)9-14-3-6-27(7-4-14)21(30)28-8-5-20-16(12-28)10-18(29)13-31-20/h1-2,11,14,16,20H,3-10,12-13H2/t16-,20+/m1/s1
InChIKeyANHHOGJYUUEXAI-UZLBHIALSA-N
MW458.91 g/mol
LogP4.41
Rot. Bonds2

About (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

(4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 157169483) has the molecular formula C22H26ClF3N2O3 and a molecular weight of 458.91 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID157169483
Molecular FormulaC22H26ClF3N2O3
Molecular Weight458.91 g/mol
Exact Mass458.16
IUPAC Name(4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC(Cc4ccc(C(F)(F)F)cc4Cl)CC3)C[C@H]2C1
InChIInChI=1S/C22H26ClF3N2O3/c23-19-11-17(22(24,25)26)2-1-15(19)9-14-3-6-27(7-4-14)21(30)28-8-5-20-16(12-28)10-18(29)13-31-20/h1-2,11,14,16,20H,3-10,12-13H2/t16-,20+/m1/s1
InChIKeyANHHOGJYUUEXAI-UZLBHIALSA-N
XLogP4.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 157169483) is (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is O=C1CO[C@H]2CCN(C(=O)N3CCC(Cc4ccc(C(F)(F)F)cc4Cl)CC3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is ANHHOGJYUUEXAI-UZLBHIALSA-N. The full InChI is InChI=1S/C22H26ClF3N2O3/c23-19-11-17(22(24,25)26)2-1-15(19)9-14-3-6-27(7-4-14)21(30)28-8-5-20-16(12-28)10-18(29)13-31-20/h1-2,11,14,16,20H,3-10,12-13H2/t16-,20+/m1/s1.
What are the key properties of (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 458.91 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 157169483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).