[6-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone

C25H29Cl2F3N4O3 — CID 149492652

IUPAC[6-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(C(F)(F)F)nc(Cc3ccc(Cl)c(Cl)c3)c2C)CC1
InChIInChI=1S/C25H29Cl2F3N4O3/c1-14-20(12-15-3-4-17(26)18(27)11-15)32-24(25(28,29)30)33-22(14)23(35)34-8-5-16(6-9-34)31-19-7-10-37-13-21(19)36-2/h3-4,11,16,19,21,31H,5-10,12-13H2,1-2H3/t19-,21+/m0/s1
InChIKeyZFKHMWHXSHQPHK-PZJWPPBQSA-N
MW561.43 g/mol
LogP4.70
Rot. Bonds6

About [6-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone

[6-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone (PubChem CID 149492652) has the molecular formula C25H29Cl2F3N4O3 and a molecular weight of 561.43 g/mol. Its IUPAC name is [6-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
PubChem CID149492652
Molecular FormulaC25H29Cl2F3N4O3
Molecular Weight561.43 g/mol
Exact Mass560.16
IUPAC Name[6-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(C(F)(F)F)nc(Cc3ccc(Cl)c(Cl)c3)c2C)CC1
InChIInChI=1S/C25H29Cl2F3N4O3/c1-14-20(12-15-3-4-17(26)18(27)11-15)32-24(25(28,29)30)33-22(14)23(35)34-8-5-16(6-9-34)31-19-7-10-37-13-21(19)36-2/h3-4,11,16,19,21,31H,5-10,12-13H2,1-2H3/t19-,21+/m0/s1
InChIKeyZFKHMWHXSHQPHK-PZJWPPBQSA-N
XLogP4.70
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.43
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-(3,4-dichloroanilino)-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
CID 71717723
[6-(3,4-Dichloroanilino)-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone
CID 76167595
(5P)-6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-pyrimidine-4-carboxamide
CID 155089349
2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide
CID 155089575
[6-[2-(4-Chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 75538831
(3,4-Dichlorophenyl)-[4-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 177654625
(3,4-Dichlorophenyl)-[4-[4-(ethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 177656582
2-(7-Amino-3-oxa-9-aza-bicyclo[3.3.1]non-9-yl)-5-(2,3-dichlorophenyl)-6-methyl-pyrimidine-4-carboxylic acid amide
CID 155089286
6-Amino-2-{4-amino-1-oxa-9-azaspiro[5.5]undecan-9-yl}-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide
CID 155089464
6-Amino-2-[3-(aminomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide
CID 155089564
6-Amino-2-[4-(3-aminooxan-2-yl)piperidin-1-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide
CID 155089586
[6-(3,4-dichloroanilino)-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
CID 53497455

Frequently Asked Questions

What is the IUPAC name of [6-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of [6-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone (CID 149492652) is [6-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for [6-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for [6-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone is CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(C(F)(F)F)nc(Cc3ccc(Cl)c(Cl)c3)c2C)CC1.
What is the InChIKey of [6-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?
The InChIKey is ZFKHMWHXSHQPHK-PZJWPPBQSA-N. The full InChI is InChI=1S/C25H29Cl2F3N4O3/c1-14-20(12-15-3-4-17(26)18(27)11-15)32-24(25(28,29)30)33-22(14)23(35)34-8-5-16(6-9-34)31-19-7-10-37-13-21(19)36-2/h3-4,11,16,19,21,31H,5-10,12-13H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of [6-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?
[6-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone has a molecular weight of 561.43 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 149492652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).