methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate

C26H28F3N3O3 — CID 171658395

IUPACmethyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate
SMILESCOC(=O)N1CCC(OC)(c2ccc3nccc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)CC1
InChIInChI=1S/C26H28F3N3O3/c1-16(18-5-4-6-19(23(18)27)24(28)29)31-22-9-12-30-21-8-7-17(15-20(21)22)26(35-3)10-13-32(14-11-26)25(33)34-2/h4-9,12,15-16,24H,10-11,13-14H2,1-3H3,(H,30,31)/t16-/m1/s1
InChIKeyHDLBGSOZJLAWHD-MRXNPFEDSA-N
MW487.52 g/mol
LogP6.19
Rot. Bonds6

About methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate

methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate (PubChem CID 171658395) has the molecular formula C26H28F3N3O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate
PubChem CID171658395
Molecular FormulaC26H28F3N3O3
Molecular Weight487.52 g/mol
Exact Mass487.21
IUPAC Namemethyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate
SMILESCOC(=O)N1CCC(OC)(c2ccc3nccc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)CC1
InChIInChI=1S/C26H28F3N3O3/c1-16(18-5-4-6-19(23(18)27)24(28)29)31-22-9-12-30-21-8-7-17(15-20(21)22)26(35-3)10-13-32(14-11-26)25(33)34-2/h4-9,12,15-16,24H,10-11,13-14H2,1-3H3,(H,30,31)/t16-/m1/s1
InChIKeyHDLBGSOZJLAWHD-MRXNPFEDSA-N
XLogP6.19
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate?
The IUPAC name of methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate (CID 171658395) is methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate?
The canonical SMILES for methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate is COC(=O)N1CCC(OC)(c2ccc3nccc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)CC1.
What is the InChIKey of methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate?
The InChIKey is HDLBGSOZJLAWHD-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H28F3N3O3/c1-16(18-5-4-6-19(23(18)27)24(28)29)31-22-9-12-30-21-8-7-17(15-20(21)22)26(35-3)10-13-32(14-11-26)25(33)34-2/h4-9,12,15-16,24H,10-11,13-14H2,1-3H3,(H,30,31)/t16-/m1/s1.
What are the key properties of methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate?
methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate has a molecular weight of 487.52 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 171658395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).