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

C28H32Cl2F3N5O2 — CID 59448303

IUPAC[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
SMILESCN(C[C@H]1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1)c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C28H32Cl2F3N5O2/c1-27(7-8-27)25(40)37-9-5-17(6-10-37)24(39)38-15-19(21(16-38)18-3-4-22(29)23(30)11-18)14-36(2)26-34-12-20(13-35-26)28(31,32)33/h3-4,11-13,17,19,21H,5-10,14-16H2,1-2H3/t19-,21+/m0/s1
InChIKeyOEQUHCHRAXBNRZ-PZJWPPBQSA-N
MW598.50 g/mol
LogP5.52
Rot. Bonds6

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

[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone (PubChem CID 59448303) has the molecular formula C28H32Cl2F3N5O2 and a molecular weight of 598.50 g/mol. Its IUPAC name is [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
PubChem CID59448303
Molecular FormulaC28H32Cl2F3N5O2
Molecular Weight598.50 g/mol
Exact Mass597.19
IUPAC Name[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
SMILESCN(C[C@H]1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1)c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C28H32Cl2F3N5O2/c1-27(7-8-27)25(40)37-9-5-17(6-10-37)24(39)38-15-19(21(16-38)18-3-4-22(29)23(30)11-18)14-36(2)26-34-12-20(13-35-26)28(31,32)33/h3-4,11-13,17,19,21H,5-10,14-16H2,1-2H3/t19-,21+/m0/s1
InChIKeyOEQUHCHRAXBNRZ-PZJWPPBQSA-N
XLogP5.52
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.50
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
The IUPAC name of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone (CID 59448303) is [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
The canonical SMILES for [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone is CN(C[C@H]1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1)c1ncc(C(F)(F)F)cn1.
What is the InChIKey of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
The InChIKey is OEQUHCHRAXBNRZ-PZJWPPBQSA-N. The full InChI is InChI=1S/C28H32Cl2F3N5O2/c1-27(7-8-27)25(40)37-9-5-17(6-10-37)24(39)38-15-19(21(16-38)18-3-4-22(29)23(30)11-18)14-36(2)26-34-12-20(13-35-26)28(31,32)33/h3-4,11-13,17,19,21H,5-10,14-16H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone has a molecular weight of 598.50 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 59448303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).