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

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

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Related Compounds

2-methyl-2-(4-(2-oxo-9-(quinolin-3-yl)-2,4-dihydro-1H-[1,3]oxazino[5,4-c]quinolin-1-yl)phenyl)propanenitrile
CID 72199292
ethyl N-(3,4-dihydro-1H-[1,3]oxazino[4,5-c]acridin-10-yl)carbamate
CID 15439340
1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)-1H-[1,3]oxazino[5,4-c]quinolin-2(4H)-one
CID 46191509
8-[[3-[Bis(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]quinoline
CID 44529537
N-[4-[(2S)-morpholin-2-yl]phenyl]-2,8-bis(trifluoromethyl)quinolin-4-amine
CID 86766835
US11141410, Example 23
CID 129273678
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate
CID 134168299
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]carbamate
CID 140836918
methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-4-pyridinyl]carbamate
CID 140836966
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate
CID 140836992
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-cyanophenyl]carbamate
CID 140837036
N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]azetidine-1-carboxamide
CID 140837084

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).