N-[[1-[3-chloro-5-(2-chlorothiophen-3-yl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluorobenzamide

C20H14Cl2F2N2OS — CID 71556110

IUPACN-[[1-[3-chloro-5-(2-chlorothiophen-3-yl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluorobenzamide
SMILESO=C(NCC1(c2ncc(-c3ccsc3Cl)cc2Cl)CC1)c1c(F)cccc1F
InChIInChI=1S/C20H14Cl2F2N2OS/c21-13-8-11(12-4-7-28-18(12)22)9-25-17(13)20(5-6-20)10-26-19(27)16-14(23)2-1-3-15(16)24/h1-4,7-9H,5-6,10H2,(H,26,27)
InChIKeyVGSZTXOHLHALLR-UHFFFAOYSA-N
MW439.31 g/mol
LogP5.86
Rot. Bonds5

About N-[[1-[3-chloro-5-(2-chlorothiophen-3-yl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluorobenzamide

N-[[1-[3-chloro-5-(2-chlorothiophen-3-yl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluorobenzamide (PubChem CID 71556110) has the molecular formula C20H14Cl2F2N2OS and a molecular weight of 439.31 g/mol. Its IUPAC name is N-[[1-[3-chloro-5-(2-chlorothiophen-3-yl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[[1-[3-chloro-5-(2-chlorothiophen-3-yl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluorobenzamide
PubChem CID71556110
Molecular FormulaC20H14Cl2F2N2OS
Molecular Weight439.31 g/mol
Exact Mass438.02
IUPAC NameN-[[1-[3-chloro-5-(2-chlorothiophen-3-yl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluorobenzamide
SMILESO=C(NCC1(c2ncc(-c3ccsc3Cl)cc2Cl)CC1)c1c(F)cccc1F
InChIInChI=1S/C20H14Cl2F2N2OS/c21-13-8-11(12-4-7-28-18(12)22)9-25-17(13)20(5-6-20)10-26-19(27)16-14(23)2-1-3-15(16)24/h1-4,7-9H,5-6,10H2,(H,26,27)
InChIKeyVGSZTXOHLHALLR-UHFFFAOYSA-N
XLogP5.86
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.31
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-chloro-5-(2-chlorothiophen-3-yl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluorobenzamide?
The IUPAC name of N-[[1-[3-chloro-5-(2-chlorothiophen-3-yl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluorobenzamide (CID 71556110) is N-[[1-[3-chloro-5-(2-chlorothiophen-3-yl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[[1-[3-chloro-5-(2-chlorothiophen-3-yl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[[1-[3-chloro-5-(2-chlorothiophen-3-yl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluorobenzamide is O=C(NCC1(c2ncc(-c3ccsc3Cl)cc2Cl)CC1)c1c(F)cccc1F.
What is the InChIKey of N-[[1-[3-chloro-5-(2-chlorothiophen-3-yl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluorobenzamide?
The InChIKey is VGSZTXOHLHALLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F2N2OS/c21-13-8-11(12-4-7-28-18(12)22)9-25-17(13)20(5-6-20)10-26-19(27)16-14(23)2-1-3-15(16)24/h1-4,7-9H,5-6,10H2,(H,26,27).
What are the key properties of N-[[1-[3-chloro-5-(2-chlorothiophen-3-yl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluorobenzamide?
N-[[1-[3-chloro-5-(2-chlorothiophen-3-yl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluorobenzamide has a molecular weight of 439.31 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-chloro-5-(2-chlorothiophen-3-yl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluorobenzamide is sourced from PubChem (CID 71556110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).