N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-(2-hydroxyethoxy)benzamide

C22H16Cl3N3O3 — CID 130288177

IUPACN-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-(2-hydroxyethoxy)benzamide
SMILESN#Cc1cc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)ccc1OCCO
InChIInChI=1S/C22H16Cl3N3O3/c23-16-3-5-19(27-12-16)21(13-1-4-17(24)18(25)10-13)28-22(30)14-2-6-20(31-8-7-29)15(9-14)11-26/h1-6,9-10,12,21,29H,7-8H2,(H,28,30)/t21-/m0/s1
InChIKeyBXNCPJGGHXVSEF-NRFANRHFSA-N
MW476.75 g/mol
LogP4.80
Rot. Bonds7

About N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-(2-hydroxyethoxy)benzamide

N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-(2-hydroxyethoxy)benzamide (PubChem CID 130288177) has the molecular formula C22H16Cl3N3O3 and a molecular weight of 476.75 g/mol. Its IUPAC name is N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-(2-hydroxyethoxy)benzamide.

Molecular Properties

Compound NameN-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-(2-hydroxyethoxy)benzamide
PubChem CID130288177
Molecular FormulaC22H16Cl3N3O3
Molecular Weight476.75 g/mol
Exact Mass475.03
IUPAC NameN-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-(2-hydroxyethoxy)benzamide
SMILESN#Cc1cc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)ccc1OCCO
InChIInChI=1S/C22H16Cl3N3O3/c23-16-3-5-19(27-12-16)21(13-1-4-17(24)18(25)10-13)28-22(30)14-2-6-20(31-8-7-29)15(9-14)11-26/h1-6,9-10,12,21,29H,7-8H2,(H,28,30)/t21-/m0/s1
InChIKeyBXNCPJGGHXVSEF-NRFANRHFSA-N
XLogP4.80
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.75
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3-chlorophenyl)ethyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide
CID 24790676
4-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 134146168
US10323029, Generic formula 52505 IB
CID 130288501
US11034691, CYM generic formula 52725 IB
CID 130293977
US10323029, Generic formula 52530 IB
CID 130288174
US10323029, Generic formula 52475 IB
CID 130288500
US10323029, Generic formula 52507 IB
CID 130288515
US10323029, Generic formula 52504 IB
CID 130289289
US10323029, Generic formula 52508 IB
CID 130289290
US10323029, Generic formula 52551 IB
CID 130289297
US10323029, Generic formula 52512 IB
CID 130288137
US10323029, Generic formula 52509 IB
CID 130288596

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-(2-hydroxyethoxy)benzamide?
The IUPAC name of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-(2-hydroxyethoxy)benzamide (CID 130288177) is N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-(2-hydroxyethoxy)benzamide.
What is the SMILES notation for N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-(2-hydroxyethoxy)benzamide?
The canonical SMILES for N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-(2-hydroxyethoxy)benzamide is N#Cc1cc(C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cn2)ccc1OCCO.
What is the InChIKey of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-(2-hydroxyethoxy)benzamide?
The InChIKey is BXNCPJGGHXVSEF-NRFANRHFSA-N. The full InChI is InChI=1S/C22H16Cl3N3O3/c23-16-3-5-19(27-12-16)21(13-1-4-17(24)18(25)10-13)28-22(30)14-2-6-20(31-8-7-29)15(9-14)11-26/h1-6,9-10,12,21,29H,7-8H2,(H,28,30)/t21-/m0/s1.
What are the key properties of N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-(2-hydroxyethoxy)benzamide?
N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-(2-hydroxyethoxy)benzamide has a molecular weight of 476.75 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 130288177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).