[5-(3,4-dichloroanilino)-4-methyl-3-pyridinyl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone

C24H30Cl2N4O3 — CID 54755781

IUPAC[5-(3,4-dichloroanilino)-4-methyl-3-pyridinyl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
SMILESCO[C@H]1COCC[C@H]1NC1CCN(C(=O)c2cncc(Nc3ccc(Cl)c(Cl)c3)c2C)CC1
InChIInChI=1S/C24H30Cl2N4O3/c1-15-18(12-27-13-22(15)29-17-3-4-19(25)20(26)11-17)24(31)30-8-5-16(6-9-30)28-21-7-10-33-14-23(21)32-2/h3-4,11-13,16,21,23,28-29H,5-10,14H2,1-2H3/t21-,23+/m1/s1
InChIKeyARPBUOWFVPUXLO-GGAORHGYSA-N
MW493.44 g/mol
LogP4.44
Rot. Bonds6

About [5-(3,4-dichloroanilino)-4-methyl-3-pyridinyl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone

[5-(3,4-dichloroanilino)-4-methyl-3-pyridinyl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone (PubChem CID 54755781) has the molecular formula C24H30Cl2N4O3 and a molecular weight of 493.44 g/mol. Its IUPAC name is [5-(3,4-dichloroanilino)-4-methyl-3-pyridinyl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3,4-dichloroanilino)-4-methyl-3-pyridinyl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
PubChem CID54755781
Molecular FormulaC24H30Cl2N4O3
Molecular Weight493.44 g/mol
Exact Mass492.17
IUPAC Name[5-(3,4-dichloroanilino)-4-methyl-3-pyridinyl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
SMILESCO[C@H]1COCC[C@H]1NC1CCN(C(=O)c2cncc(Nc3ccc(Cl)c(Cl)c3)c2C)CC1
InChIInChI=1S/C24H30Cl2N4O3/c1-15-18(12-27-13-22(15)29-17-3-4-19(25)20(26)11-17)24(31)30-8-5-16(6-9-30)28-21-7-10-33-14-23(21)32-2/h3-4,11-13,16,21,23,28-29H,5-10,14H2,1-2H3/t21-,23+/m1/s1
InChIKeyARPBUOWFVPUXLO-GGAORHGYSA-N
XLogP4.44
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone
CID 123541859
3,4-dichloro-N-[2-[3-[[(3S)-3-methoxyoxan-4-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 59764956
[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone
CID 148577546
[5-(ethylamino)-6-methoxy-4-methylpyridazin-3-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone
CID 123548689
[6-[2-[(2R,6S)-6-(4-chlorophenyl)oxan-2-yl]ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
CID 58035090
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-2-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-4-pyridinyl]methanone
CID 58035193
[6-[(3,4-dichlorophenyl)methyl]-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone
CID 149146291
3-chloro-N-[(3S,4R)-3-methoxyoxan-4-yl]pyridine-4-carboxamide
CID 91781029
[4-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl)piperidin-1-yl]-[6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]methanone
CID 78089227
[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-(5-methyl-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpyrimidin-4-yl)methanone
CID 54597225
[6-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-5-methylpyrimidin-4-yl]-[4-[[(1R,2R)-2-methoxycyclohexyl]methyl]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;[4-[[(1R,2S)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[5-methoxy-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone;[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone
CID 161364624
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[3-methyl-4-[2-[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]ethyl]-2-pyridinyl]methanone
CID 58035103

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dichloroanilino)-4-methyl-3-pyridinyl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of [5-(3,4-dichloroanilino)-4-methyl-3-pyridinyl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone (CID 54755781) is [5-(3,4-dichloroanilino)-4-methyl-3-pyridinyl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for [5-(3,4-dichloroanilino)-4-methyl-3-pyridinyl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for [5-(3,4-dichloroanilino)-4-methyl-3-pyridinyl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone is CO[C@H]1COCC[C@H]1NC1CCN(C(=O)c2cncc(Nc3ccc(Cl)c(Cl)c3)c2C)CC1.
What is the InChIKey of [5-(3,4-dichloroanilino)-4-methyl-3-pyridinyl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?
The InChIKey is ARPBUOWFVPUXLO-GGAORHGYSA-N. The full InChI is InChI=1S/C24H30Cl2N4O3/c1-15-18(12-27-13-22(15)29-17-3-4-19(25)20(26)11-17)24(31)30-8-5-16(6-9-30)28-21-7-10-33-14-23(21)32-2/h3-4,11-13,16,21,23,28-29H,5-10,14H2,1-2H3/t21-,23+/m1/s1.
What are the key properties of [5-(3,4-dichloroanilino)-4-methyl-3-pyridinyl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?
[5-(3,4-dichloroanilino)-4-methyl-3-pyridinyl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone has a molecular weight of 493.44 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dichloroanilino)-4-methyl-3-pyridinyl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 54755781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).