N-[4-chloro-2-[(3-chlorophenyl)methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

C27H19Cl3F3N9O2 — CID 88565765

IUPACN-[4-chloro-2-[(3-chlorophenyl)methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NCc2cccc(Cl)c2)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C27H19Cl3F3N9O2/c1-14-8-17(29)10-19(24(43)35-12-15-4-2-5-16(28)9-15)22(14)36-25(44)21-11-18(13-41-39-26(37-40-41)27(31,32)33)38-42(21)23-20(30)6-3-7-34-23/h2-11H,12-13H2,1H3,(H,35,43)(H,36,44)
InChIKeyBEELMEKSTSMJTD-UHFFFAOYSA-N
MW664.86 g/mol
LogP5.77
Rot. Bonds8

About N-[4-chloro-2-[(3-chlorophenyl)methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

N-[4-chloro-2-[(3-chlorophenyl)methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 88565765) has the molecular formula C27H19Cl3F3N9O2 and a molecular weight of 664.86 g/mol. Its IUPAC name is N-[4-chloro-2-[(3-chlorophenyl)methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(3-chlorophenyl)methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID88565765
Molecular FormulaC27H19Cl3F3N9O2
Molecular Weight664.86 g/mol
Exact Mass663.07
IUPAC NameN-[4-chloro-2-[(3-chlorophenyl)methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NCc2cccc(Cl)c2)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C27H19Cl3F3N9O2/c1-14-8-17(29)10-19(24(43)35-12-15-4-2-5-16(28)9-15)22(14)36-25(44)21-11-18(13-41-39-26(37-40-41)27(31,32)33)38-42(21)23-20(30)6-3-7-34-23/h2-11H,12-13H2,1H3,(H,35,43)(H,36,44)
InChIKeyBEELMEKSTSMJTD-UHFFFAOYSA-N
XLogP5.77
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.86
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(3-chlorophenyl)methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-[4-chloro-2-[(3-chlorophenyl)methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 88565765) is N-[4-chloro-2-[(3-chlorophenyl)methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-2-[(3-chlorophenyl)methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-2-[(3-chlorophenyl)methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)NCc2cccc(Cl)c2)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[4-chloro-2-[(3-chlorophenyl)methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is BEELMEKSTSMJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl3F3N9O2/c1-14-8-17(29)10-19(24(43)35-12-15-4-2-5-16(28)9-15)22(14)36-25(44)21-11-18(13-41-39-26(37-40-41)27(31,32)33)38-42(21)23-20(30)6-3-7-34-23/h2-11H,12-13H2,1H3,(H,35,43)(H,36,44).
What are the key properties of N-[4-chloro-2-[(3-chlorophenyl)methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
N-[4-chloro-2-[(3-chlorophenyl)methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 664.86 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(3-chlorophenyl)methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 88565765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).