N-[(1S)-2-acetamido-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-ethyl-1-benzofuran-6-carboxamide

C30H29ClF3N3O5S — CID 155259085

IUPACN-[(1S)-2-acetamido-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-ethyl-1-benzofuran-6-carboxamide
SMILESCCc1c(Cc2ccc(Cl)cc2C(F)(F)F)oc2cc(C(=O)N[C@@H](CNC(C)=O)c3ccc(S(=O)(=O)CC)cn3)ccc12
InChIInChI=1S/C30H29ClF3N3O5S/c1-4-22-23-10-7-19(13-28(23)42-27(22)12-18-6-8-20(31)14-24(18)30(32,33)34)29(39)37-26(16-35-17(3)38)25-11-9-21(15-36-25)43(40,41)5-2/h6-11,13-15,26H,4-5,12,16H2,1-3H3,(H,35,38)(H,37,39)/t26-/m0/s1
InChIKeyCYIWCBCTYSLUJB-SANMLTNESA-N
MW636.09 g/mol
LogP6.05
Rot. Bonds10

About N-[(1S)-2-acetamido-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-ethyl-1-benzofuran-6-carboxamide

N-[(1S)-2-acetamido-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-ethyl-1-benzofuran-6-carboxamide (PubChem CID 155259085) has the molecular formula C30H29ClF3N3O5S and a molecular weight of 636.09 g/mol. Its IUPAC name is N-[(1S)-2-acetamido-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-ethyl-1-benzofuran-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-acetamido-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-ethyl-1-benzofuran-6-carboxamide
PubChem CID155259085
Molecular FormulaC30H29ClF3N3O5S
Molecular Weight636.09 g/mol
Exact Mass635.15
IUPAC NameN-[(1S)-2-acetamido-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-ethyl-1-benzofuran-6-carboxamide
SMILESCCc1c(Cc2ccc(Cl)cc2C(F)(F)F)oc2cc(C(=O)N[C@@H](CNC(C)=O)c3ccc(S(=O)(=O)CC)cn3)ccc12
InChIInChI=1S/C30H29ClF3N3O5S/c1-4-22-23-10-7-19(13-28(23)42-27(22)12-18-6-8-20(31)14-24(18)30(32,33)34)29(39)37-26(16-35-17(3)38)25-11-9-21(15-36-25)43(40,41)5-2/h6-11,13-15,26H,4-5,12,16H2,1-3H3,(H,35,38)(H,37,39)/t26-/m0/s1
InChIKeyCYIWCBCTYSLUJB-SANMLTNESA-N
XLogP6.05
TPSA118.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.09
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-acetamido-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-ethyl-1-benzofuran-6-carboxamide?
The IUPAC name of N-[(1S)-2-acetamido-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-ethyl-1-benzofuran-6-carboxamide (CID 155259085) is N-[(1S)-2-acetamido-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-ethyl-1-benzofuran-6-carboxamide.
What is the SMILES notation for N-[(1S)-2-acetamido-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-ethyl-1-benzofuran-6-carboxamide?
The canonical SMILES for N-[(1S)-2-acetamido-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-ethyl-1-benzofuran-6-carboxamide is CCc1c(Cc2ccc(Cl)cc2C(F)(F)F)oc2cc(C(=O)N[C@@H](CNC(C)=O)c3ccc(S(=O)(=O)CC)cn3)ccc12.
What is the InChIKey of N-[(1S)-2-acetamido-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-ethyl-1-benzofuran-6-carboxamide?
The InChIKey is CYIWCBCTYSLUJB-SANMLTNESA-N. The full InChI is InChI=1S/C30H29ClF3N3O5S/c1-4-22-23-10-7-19(13-28(23)42-27(22)12-18-6-8-20(31)14-24(18)30(32,33)34)29(39)37-26(16-35-17(3)38)25-11-9-21(15-36-25)43(40,41)5-2/h6-11,13-15,26H,4-5,12,16H2,1-3H3,(H,35,38)(H,37,39)/t26-/m0/s1.
What are the key properties of N-[(1S)-2-acetamido-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-ethyl-1-benzofuran-6-carboxamide?
N-[(1S)-2-acetamido-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-ethyl-1-benzofuran-6-carboxamide has a molecular weight of 636.09 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-acetamido-1-(5-ethylsulfonyl-2-pyridinyl)ethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-ethyl-1-benzofuran-6-carboxamide is sourced from PubChem (CID 155259085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).