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

C24H28Cl2F3N5O3 — CID 53497455

IUPAC[6-(3,4-dichloroanilino)-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(Nc3ccc(Cl)c(Cl)c3)c2C)CC1
InChIInChI=1S/C24H28Cl2F3N5O3/c1-13-20(22(35)34-8-5-14(6-9-34)30-18-7-10-37-12-19(18)36-2)32-23(24(27,28)29)33-21(13)31-15-3-4-16(25)17(26)11-15/h3-4,11,14,18-19,30H,5-10,12H2,1-2H3,(H,31,32,33)/t18-,19+/m0/s1
InChIKeyHPYFNVQVYGMMER-RBUKOAKNSA-N
MW562.42 g/mol
LogP4.85
Rot. Bonds6

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

[6-(3,4-dichloroanilino)-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone (PubChem CID 53497455) has the molecular formula C24H28Cl2F3N5O3 and a molecular weight of 562.42 g/mol. Its IUPAC name is [6-(3,4-dichloroanilino)-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-dichloroanilino)-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
PubChem CID53497455
Molecular FormulaC24H28Cl2F3N5O3
Molecular Weight562.42 g/mol
Exact Mass561.15
IUPAC Name[6-(3,4-dichloroanilino)-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(Nc3ccc(Cl)c(Cl)c3)c2C)CC1
InChIInChI=1S/C24H28Cl2F3N5O3/c1-13-20(22(35)34-8-5-14(6-9-34)30-18-7-10-37-12-19(18)36-2)32-23(24(27,28)29)33-21(13)31-15-3-4-16(25)17(26)11-15/h3-4,11,14,18-19,30H,5-10,12H2,1-2H3,(H,31,32,33)/t18-,19+/m0/s1
InChIKeyHPYFNVQVYGMMER-RBUKOAKNSA-N
XLogP4.85
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.42
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-(3,4-dichloroanilino)-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-dichloroanilino)-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone (CID 53497455) is [6-(3,4-dichloroanilino)-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-dichloroanilino)-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-dichloroanilino)-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(Nc3ccc(Cl)c(Cl)c3)c2C)CC1.
What is the InChIKey of [6-(3,4-dichloroanilino)-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?
The InChIKey is HPYFNVQVYGMMER-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H28Cl2F3N5O3/c1-13-20(22(35)34-8-5-14(6-9-34)30-18-7-10-37-12-19(18)36-2)32-23(24(27,28)29)33-21(13)31-15-3-4-16(25)17(26)11-15/h3-4,11,14,18-19,30H,5-10,12H2,1-2H3,(H,31,32,33)/t18-,19+/m0/s1.
What are the key properties of [6-(3,4-dichloroanilino)-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?
[6-(3,4-dichloroanilino)-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone has a molecular weight of 562.42 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,4-dichloroanilino)-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 53497455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).