4-[(5-propyl-1-benzofuran-2-yl)sulfinylmethyl]-N-[[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]cycloheptane-1-carboxamide

C33H35F3N2O3S — CID 139506622

IUPAC4-[(5-propyl-1-benzofuran-2-yl)sulfinylmethyl]-N-[[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]cycloheptane-1-carboxamide
SMILESCCCc1ccc2oc(S(=O)CC3CCCC(C(=O)NCc4cccc(-c5ccc(C(F)(F)F)nc5)c4)CC3)cc2c1
InChIInChI=1S/C33H35F3N2O3S/c1-2-5-22-11-14-29-28(16-22)18-31(41-29)42(40)21-23-6-3-8-25(12-10-23)32(39)38-19-24-7-4-9-26(17-24)27-13-15-30(37-20-27)33(34,35)36/h4,7,9,11,13-18,20,23,25H,2-3,5-6,8,10,12,19,21H2,1H3,(H,38,39)
InChIKeyFFLHFCZROOQWNH-UHFFFAOYSA-N
MW596.72 g/mol
LogP8.09
Rot. Bonds9

About 4-[(5-propyl-1-benzofuran-2-yl)sulfinylmethyl]-N-[[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]cycloheptane-1-carboxamide

4-[(5-propyl-1-benzofuran-2-yl)sulfinylmethyl]-N-[[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]cycloheptane-1-carboxamide (PubChem CID 139506622) has the molecular formula C33H35F3N2O3S and a molecular weight of 596.72 g/mol. Its IUPAC name is 4-[(5-propyl-1-benzofuran-2-yl)sulfinylmethyl]-N-[[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]cycloheptane-1-carboxamide.

Molecular Properties

Compound Name4-[(5-propyl-1-benzofuran-2-yl)sulfinylmethyl]-N-[[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]cycloheptane-1-carboxamide
PubChem CID139506622
Molecular FormulaC33H35F3N2O3S
Molecular Weight596.72 g/mol
Exact Mass596.23
IUPAC Name4-[(5-propyl-1-benzofuran-2-yl)sulfinylmethyl]-N-[[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]cycloheptane-1-carboxamide
SMILESCCCc1ccc2oc(S(=O)CC3CCCC(C(=O)NCc4cccc(-c5ccc(C(F)(F)F)nc5)c4)CC3)cc2c1
InChIInChI=1S/C33H35F3N2O3S/c1-2-5-22-11-14-29-28(16-22)18-31(41-29)42(40)21-23-6-3-8-25(12-10-23)32(39)38-19-24-7-4-9-26(17-24)27-13-15-30(37-20-27)33(34,35)36/h4,7,9,11,13-18,20,23,25H,2-3,5-6,8,10,12,19,21H2,1H3,(H,38,39)
InChIKeyFFLHFCZROOQWNH-UHFFFAOYSA-N
XLogP8.09
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.72
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-propyl-1-benzofuran-2-yl)sulfinylmethyl]-N-[[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]cycloheptane-1-carboxamide?
The IUPAC name of 4-[(5-propyl-1-benzofuran-2-yl)sulfinylmethyl]-N-[[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]cycloheptane-1-carboxamide (CID 139506622) is 4-[(5-propyl-1-benzofuran-2-yl)sulfinylmethyl]-N-[[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]cycloheptane-1-carboxamide.
What is the SMILES notation for 4-[(5-propyl-1-benzofuran-2-yl)sulfinylmethyl]-N-[[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]cycloheptane-1-carboxamide?
The canonical SMILES for 4-[(5-propyl-1-benzofuran-2-yl)sulfinylmethyl]-N-[[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]cycloheptane-1-carboxamide is CCCc1ccc2oc(S(=O)CC3CCCC(C(=O)NCc4cccc(-c5ccc(C(F)(F)F)nc5)c4)CC3)cc2c1.
What is the InChIKey of 4-[(5-propyl-1-benzofuran-2-yl)sulfinylmethyl]-N-[[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]cycloheptane-1-carboxamide?
The InChIKey is FFLHFCZROOQWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N2O3S/c1-2-5-22-11-14-29-28(16-22)18-31(41-29)42(40)21-23-6-3-8-25(12-10-23)32(39)38-19-24-7-4-9-26(17-24)27-13-15-30(37-20-27)33(34,35)36/h4,7,9,11,13-18,20,23,25H,2-3,5-6,8,10,12,19,21H2,1H3,(H,38,39).
What are the key properties of 4-[(5-propyl-1-benzofuran-2-yl)sulfinylmethyl]-N-[[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]cycloheptane-1-carboxamide?
4-[(5-propyl-1-benzofuran-2-yl)sulfinylmethyl]-N-[[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]cycloheptane-1-carboxamide has a molecular weight of 596.72 g/mol, XLogP of 8.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-propyl-1-benzofuran-2-yl)sulfinylmethyl]-N-[[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]cycloheptane-1-carboxamide is sourced from PubChem (CID 139506622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).