N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-bromobenzamide

C29H31BrF3N3O2 — CID 70801592

IUPACN-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-bromobenzamide
SMILESNCCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2C1C=CC=CC1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C29H31BrF3N3O2/c30-21-9-6-19(7-10-21)28(37)36(15-14-34)17-22-11-12-23-26(18-4-2-1-3-5-18)35-25-13-8-20(29(31,32)33)16-24(25)27(23)38-22/h1-4,6-10,13,16,18,22-23,26-27,35H,5,11-12,14-15,17,34H2/t18?,22-,23+,26+,27+/m1/s1
InChIKeySDINICABXHMEAF-ZVUUCMJCSA-N
MW590.48 g/mol
LogP6.33
Rot. Bonds6

About N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-bromobenzamide

N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-bromobenzamide (PubChem CID 70801592) has the molecular formula C29H31BrF3N3O2 and a molecular weight of 590.48 g/mol. Its IUPAC name is N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-bromobenzamide.

Molecular Properties

Compound NameN-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-bromobenzamide
PubChem CID70801592
Molecular FormulaC29H31BrF3N3O2
Molecular Weight590.48 g/mol
Exact Mass589.16
IUPAC NameN-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-bromobenzamide
SMILESNCCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2C1C=CC=CC1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C29H31BrF3N3O2/c30-21-9-6-19(7-10-21)28(37)36(15-14-34)17-22-11-12-23-26(18-4-2-1-3-5-18)35-25-13-8-20(29(31,32)33)16-24(25)27(23)38-22/h1-4,6-10,13,16,18,22-23,26-27,35H,5,11-12,14-15,17,34H2/t18?,22-,23+,26+,27+/m1/s1
InChIKeySDINICABXHMEAF-ZVUUCMJCSA-N
XLogP6.33
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.48
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-bromobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-bromobenzamide?
The IUPAC name of N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-bromobenzamide (CID 70801592) is N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-bromobenzamide.
What is the SMILES notation for N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-bromobenzamide?
The canonical SMILES for N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-bromobenzamide is NCCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2C1C=CC=CC1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-bromobenzamide?
The InChIKey is SDINICABXHMEAF-ZVUUCMJCSA-N. The full InChI is InChI=1S/C29H31BrF3N3O2/c30-21-9-6-19(7-10-21)28(37)36(15-14-34)17-22-11-12-23-26(18-4-2-1-3-5-18)35-25-13-8-20(29(31,32)33)16-24(25)27(23)38-22/h1-4,6-10,13,16,18,22-23,26-27,35H,5,11-12,14-15,17,34H2/t18?,22-,23+,26+,27+/m1/s1.
What are the key properties of N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-bromobenzamide?
N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-bromobenzamide has a molecular weight of 590.48 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-aminoethyl)-4-bromobenzamide is sourced from PubChem (CID 70801592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).