2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide

C29H37F3N4O2 — CID 58956551

IUPAC2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C29H37F3N4O2/c1-19(2)33-26(37)18-36-14-12-35(13-15-36)17-22-9-10-23-27(20-6-4-3-5-7-20)34-25-11-8-21(29(30,31)32)16-24(25)28(23)38-22/h3-8,11,16,19,22-23,27-28,34H,9-10,12-15,17-18H2,1-2H3,(H,33,37)/t22-,23+,27+,28+/m1/s1
InChIKeyANIGQXZQQVNTPF-QRKAHDCESA-N
MW530.64 g/mol
LogP4.85
Rot. Bonds6

About 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide

2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 58956551) has the molecular formula C29H37F3N4O2 and a molecular weight of 530.64 g/mol. Its IUPAC name is 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide
PubChem CID58956551
Molecular FormulaC29H37F3N4O2
Molecular Weight530.64 g/mol
Exact Mass530.29
IUPAC Name2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C29H37F3N4O2/c1-19(2)33-26(37)18-36-14-12-35(13-15-36)17-22-9-10-23-27(20-6-4-3-5-7-20)34-25-11-8-21(29(30,31)32)16-24(25)28(23)38-22/h3-8,11,16,19,22-23,27-28,34H,9-10,12-15,17-18H2,1-2H3,(H,33,37)/t22-,23+,27+,28+/m1/s1
InChIKeyANIGQXZQQVNTPF-QRKAHDCESA-N
XLogP4.85
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.64
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 58956551) is 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)CN1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1.
What is the InChIKey of 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is ANIGQXZQQVNTPF-QRKAHDCESA-N. The full InChI is InChI=1S/C29H37F3N4O2/c1-19(2)33-26(37)18-36-14-12-35(13-15-36)17-22-9-10-23-27(20-6-4-3-5-7-20)34-25-11-8-21(29(30,31)32)16-24(25)28(23)38-22/h3-8,11,16,19,22-23,27-28,34H,9-10,12-15,17-18H2,1-2H3,(H,33,37)/t22-,23+,27+,28+/m1/s1.
What are the key properties of 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide?
2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 530.64 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 58956551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).