N-[(3-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methylbenzamide

C28H20Cl2F4N8O2 — CID 58047701

IUPACN-[(3-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methylbenzamide
SMILESCc1c(F)ccc(C(=O)NCc2cccc(Cl)c2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C28H20Cl2F4N8O2/c1-15-20(19(7-8-22(15)31)26(44)36-13-16-4-2-5-17(29)10-16)12-24(43)23-11-18(14-41-39-27(37-40-41)28(32,33)34)38-42(23)25-21(30)6-3-9-35-25/h2-11H,12-14H2,1H3,(H,36,44)
InChIKeyHZZKOZJICHFIKB-UHFFFAOYSA-N
MW647.42 g/mol
LogP5.43
Rot. Bonds9

About N-[(3-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methylbenzamide

N-[(3-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methylbenzamide (PubChem CID 58047701) has the molecular formula C28H20Cl2F4N8O2 and a molecular weight of 647.42 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methylbenzamide
PubChem CID58047701
Molecular FormulaC28H20Cl2F4N8O2
Molecular Weight647.42 g/mol
Exact Mass646.10
IUPAC NameN-[(3-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methylbenzamide
SMILESCc1c(F)ccc(C(=O)NCc2cccc(Cl)c2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C28H20Cl2F4N8O2/c1-15-20(19(7-8-22(15)31)26(44)36-13-16-4-2-5-17(29)10-16)12-24(43)23-11-18(14-41-39-27(37-40-41)28(32,33)34)38-42(23)25-21(30)6-3-9-35-25/h2-11H,12-14H2,1H3,(H,36,44)
InChIKeyHZZKOZJICHFIKB-UHFFFAOYSA-N
XLogP5.43
TPSA120.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.42
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methylbenzamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methylbenzamide (CID 58047701) is N-[(3-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methylbenzamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methylbenzamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methylbenzamide is Cc1c(F)ccc(C(=O)NCc2cccc(Cl)c2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methylbenzamide?
The InChIKey is HZZKOZJICHFIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2F4N8O2/c1-15-20(19(7-8-22(15)31)26(44)36-13-16-4-2-5-17(29)10-16)12-24(43)23-11-18(14-41-39-27(37-40-41)28(32,33)34)38-42(23)25-21(30)6-3-9-35-25/h2-11H,12-14H2,1H3,(H,36,44).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methylbenzamide?
N-[(3-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methylbenzamide has a molecular weight of 647.42 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-4-fluoro-3-methylbenzamide is sourced from PubChem (CID 58047701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).