4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-3-(trifluoromethyl)benzamide

C30H34F3N3O6S — CID 176878802

IUPAC4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-3-(trifluoromethyl)benzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(OCCN(C)C)cc2)cc1C(F)(F)F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C30H34F3N3O6S/c1-4-27(26-13-10-23(18-34-26)41-19-20-5-6-20)42-28-14-7-21(17-25(28)30(31,32)33)29(37)35-43(38,39)24-11-8-22(9-12-24)40-16-15-36(2)3/h7-14,17-18,20,27H,4-6,15-16,19H2,1-3H3,(H,35,37)/t27-/m1/s1
InChIKeyUDUMDQCHYDUPTF-HHHXNRCGSA-N
MW621.68 g/mol
LogP5.48
Rot. Bonds14

About 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-3-(trifluoromethyl)benzamide

4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-3-(trifluoromethyl)benzamide (PubChem CID 176878802) has the molecular formula C30H34F3N3O6S and a molecular weight of 621.68 g/mol. Its IUPAC name is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-3-(trifluoromethyl)benzamide
PubChem CID176878802
Molecular FormulaC30H34F3N3O6S
Molecular Weight621.68 g/mol
Exact Mass621.21
IUPAC Name4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-3-(trifluoromethyl)benzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(OCCN(C)C)cc2)cc1C(F)(F)F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C30H34F3N3O6S/c1-4-27(26-13-10-23(18-34-26)41-19-20-5-6-20)42-28-14-7-21(17-25(28)30(31,32)33)29(37)35-43(38,39)24-11-8-22(9-12-24)40-16-15-36(2)3/h7-14,17-18,20,27H,4-6,15-16,19H2,1-3H3,(H,35,37)/t27-/m1/s1
InChIKeyUDUMDQCHYDUPTF-HHHXNRCGSA-N
XLogP5.48
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.68
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-3-(trifluoromethyl)benzamide (CID 176878802) is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-3-(trifluoromethyl)benzamide is CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(OCCN(C)C)cc2)cc1C(F)(F)F)c1ccc(OCC2CC2)cn1.
What is the InChIKey of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-3-(trifluoromethyl)benzamide?
The InChIKey is UDUMDQCHYDUPTF-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H34F3N3O6S/c1-4-27(26-13-10-23(18-34-26)41-19-20-5-6-20)42-28-14-7-21(17-25(28)30(31,32)33)29(37)35-43(38,39)24-11-8-22(9-12-24)40-16-15-36(2)3/h7-14,17-18,20,27H,4-6,15-16,19H2,1-3H3,(H,35,37)/t27-/m1/s1.
What are the key properties of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-3-(trifluoromethyl)benzamide?
4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-3-(trifluoromethyl)benzamide has a molecular weight of 621.68 g/mol, XLogP of 5.48, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 176878802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).