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

C26H31F3N4O2 — CID 59777796

IUPACN-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)NC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C26H31F3N4O2/c1-32-11-13-33(14-12-32)25(34)30-16-19-8-9-20-23(17-5-3-2-4-6-17)31-22-10-7-18(26(27,28)29)15-21(22)24(20)35-19/h2-7,10,15,19-20,23-24,31H,8-9,11-14,16H2,1H3,(H,30,34)/t19-,20+,23+,24+/m1/s1
InChIKeyLGQQRWABSMRGAY-SHBJFUFKSA-N
MW488.55 g/mol
LogP4.67
Rot. Bonds3

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

N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-methylpiperazine-1-carboxamide (PubChem CID 59777796) has the molecular formula C26H31F3N4O2 and a molecular weight of 488.55 g/mol. Its IUPAC name is N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-methylpiperazine-1-carboxamide
PubChem CID59777796
Molecular FormulaC26H31F3N4O2
Molecular Weight488.55 g/mol
Exact Mass488.24
IUPAC NameN-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)NC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C26H31F3N4O2/c1-32-11-13-33(14-12-32)25(34)30-16-19-8-9-20-23(17-5-3-2-4-6-17)31-22-10-7-18(26(27,28)29)15-21(22)24(20)35-19/h2-7,10,15,19-20,23-24,31H,8-9,11-14,16H2,1H3,(H,30,34)/t19-,20+,23+,24+/m1/s1
InChIKeyLGQQRWABSMRGAY-SHBJFUFKSA-N
XLogP4.67
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-methylpiperazine-1-carboxamide (CID 59777796) is N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-methylpiperazine-1-carboxamide is CN1CCN(C(=O)NC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1.
What is the InChIKey of N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-methylpiperazine-1-carboxamide?
The InChIKey is LGQQRWABSMRGAY-SHBJFUFKSA-N. The full InChI is InChI=1S/C26H31F3N4O2/c1-32-11-13-33(14-12-32)25(34)30-16-19-8-9-20-23(17-5-3-2-4-6-17)31-22-10-7-18(26(27,28)29)15-21(22)24(20)35-19/h2-7,10,15,19-20,23-24,31H,8-9,11-14,16H2,1H3,(H,30,34)/t19-,20+,23+,24+/m1/s1.
What are the key properties of N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-methylpiperazine-1-carboxamide?
N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-methylpiperazine-1-carboxamide has a molecular weight of 488.55 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 59777796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).