2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl chloride

C50H41Cl5F14N18O4 — CID 159610584

IUPAC2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl chloride
SMILESCc1cc(Cl)cc(C(=O)NC(C)C)c1N.Cc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl.O=C(Cl)c1cc(Cn2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C25H20Cl2F7N9O2.C14H6Cl2F7N7O.C11H15ClN2O/c1-11(2)36-20(44)15-8-13(26)7-12(3)18(15)37-21(45)17-9-14(39-43(17)19-16(27)5-4-6-35-19)10-42-40-22(38-41-42)23(28,29)24(30,31)25(32,33)34;15-7-2-1-3-24-10(7)30-8(9(16)31)4-6(26-30)5-29-27-11(25-28-29)12(17,18)13(19,20)14(21,22)23;1-6(2)14-11(15)9-5-8(12)4-7(3)10(9)13/h4-9,11H,10H2,1-3H3,(H,36,44)(H,37,45);1-4H,5H2;4-6H,13H2,1-3H3,(H,14,15)
InChIKeyMMQIMZWBFMRVES-UHFFFAOYSA-N
MW1401.24 g/mol
LogP11.59
Rot. Bonds17

About 2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl chloride

2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl chloride (PubChem CID 159610584) has the molecular formula C50H41Cl5F14N18O4 and a molecular weight of 1401.24 g/mol. Its IUPAC name is 2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl chloride
PubChem CID159610584
Molecular FormulaC50H41Cl5F14N18O4
Molecular Weight1401.24 g/mol
Exact Mass1398.18
IUPAC Name2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl chloride
SMILESCc1cc(Cl)cc(C(=O)NC(C)C)c1N.Cc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl.O=C(Cl)c1cc(Cn2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C25H20Cl2F7N9O2.C14H6Cl2F7N7O.C11H15ClN2O/c1-11(2)36-20(44)15-8-13(26)7-12(3)18(15)37-21(45)17-9-14(39-43(17)19-16(27)5-4-6-35-19)10-42-40-22(38-41-42)23(28,29)24(30,31)25(32,33)34;15-7-2-1-3-24-10(7)30-8(9(16)31)4-6(26-30)5-29-27-11(25-28-29)12(17,18)13(19,20)14(21,22)23;1-6(2)14-11(15)9-5-8(12)4-7(3)10(9)13/h4-9,11H,10H2,1-3H3,(H,36,44)(H,37,45);1-4H,5H2;4-6H,13H2,1-3H3,(H,14,15)
InChIKeyMMQIMZWBFMRVES-UHFFFAOYSA-N
XLogP11.59
TPSA279.01 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001401.24
LogP ≤ 511.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl chloride?
The IUPAC name of 2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl chloride (CID 159610584) is 2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl chloride.
What is the SMILES notation for 2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl chloride?
The canonical SMILES for 2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl chloride is Cc1cc(Cl)cc(C(=O)NC(C)C)c1N.Cc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl.O=C(Cl)c1cc(Cn2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of 2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl chloride?
The InChIKey is MMQIMZWBFMRVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F7N9O2.C14H6Cl2F7N7O.C11H15ClN2O/c1-11(2)36-20(44)15-8-13(26)7-12(3)18(15)37-21(45)17-9-14(39-43(17)19-16(27)5-4-6-35-19)10-42-40-22(38-41-42)23(28,29)24(30,31)25(32,33)34;15-7-2-1-3-24-10(7)30-8(9(16)31)4-6(26-30)5-29-27-11(25-28-29)12(17,18)13(19,20)14(21,22)23;1-6(2)14-11(15)9-5-8(12)4-7(3)10(9)13/h4-9,11H,10H2,1-3H3,(H,36,44)(H,37,45);1-4H,5H2;4-6H,13H2,1-3H3,(H,14,15).
What are the key properties of 2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl chloride?
2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl chloride has a molecular weight of 1401.24 g/mol, XLogP of 11.59, 17 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chloro-3-methyl-N-propan-2-ylbenzamide;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl chloride is sourced from PubChem (CID 159610584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).