N',2-bis[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butanediamide

C40H32Cl2F8N8O2 — CID 87211216

IUPACN',2-bis[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butanediamide
SMILESCc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1C(C(=O)NCc1ccc(F)cc1Cl)C(Cc1ccc(F)cc1Cl)(C(N)=O)c1c(C)nn(-c2ncccc2C(F)(F)F)c1C
InChIInChI=1S/C40H32Cl2F8N8O2/c1-19-32(21(3)57(55-19)31-12-9-25(18-53-31)39(45,46)47)34(36(59)54-17-24-8-11-27(44)15-30(24)42)38(37(51)60,16-23-7-10-26(43)14-29(23)41)33-20(2)56-58(22(33)4)35-28(40(48,49)50)6-5-13-52-35/h5-15,18,34H,16-17H2,1-4H3,(H2,51,60)(H,54,59)
InChIKeyJYQFYTSNNDSHCE-UHFFFAOYSA-N
MW879.64 g/mol
LogP8.77
Rot. Bonds11

About N',2-bis[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butanediamide

N',2-bis[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butanediamide (PubChem CID 87211216) has the molecular formula C40H32Cl2F8N8O2 and a molecular weight of 879.64 g/mol. Its IUPAC name is N',2-bis[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butanediamide.

Molecular Properties

Compound NameN',2-bis[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butanediamide
PubChem CID87211216
Molecular FormulaC40H32Cl2F8N8O2
Molecular Weight879.64 g/mol
Exact Mass878.19
IUPAC NameN',2-bis[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butanediamide
SMILESCc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1C(C(=O)NCc1ccc(F)cc1Cl)C(Cc1ccc(F)cc1Cl)(C(N)=O)c1c(C)nn(-c2ncccc2C(F)(F)F)c1C
InChIInChI=1S/C40H32Cl2F8N8O2/c1-19-32(21(3)57(55-19)31-12-9-25(18-53-31)39(45,46)47)34(36(59)54-17-24-8-11-27(44)15-30(24)42)38(37(51)60,16-23-7-10-26(43)14-29(23)41)33-20(2)56-58(22(33)4)35-28(40(48,49)50)6-5-13-52-35/h5-15,18,34H,16-17H2,1-4H3,(H2,51,60)(H,54,59)
InChIKeyJYQFYTSNNDSHCE-UHFFFAOYSA-N
XLogP8.77
TPSA133.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.64
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N',2-bis[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N',2-bis[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butanediamide?
The IUPAC name of N',2-bis[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butanediamide (CID 87211216) is N',2-bis[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butanediamide.
What is the SMILES notation for N',2-bis[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butanediamide?
The canonical SMILES for N',2-bis[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butanediamide is Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1C(C(=O)NCc1ccc(F)cc1Cl)C(Cc1ccc(F)cc1Cl)(C(N)=O)c1c(C)nn(-c2ncccc2C(F)(F)F)c1C.
What is the InChIKey of N',2-bis[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butanediamide?
The InChIKey is JYQFYTSNNDSHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32Cl2F8N8O2/c1-19-32(21(3)57(55-19)31-12-9-25(18-53-31)39(45,46)47)34(36(59)54-17-24-8-11-27(44)15-30(24)42)38(37(51)60,16-23-7-10-26(43)14-29(23)41)33-20(2)56-58(22(33)4)35-28(40(48,49)50)6-5-13-52-35/h5-15,18,34H,16-17H2,1-4H3,(H2,51,60)(H,54,59).
What are the key properties of N',2-bis[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butanediamide?
N',2-bis[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butanediamide has a molecular weight of 879.64 g/mol, XLogP of 8.77, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N',2-bis[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butanediamide is sourced from PubChem (CID 87211216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).