4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)benzamide

C26H33F3N4O5S — CID 176879045

IUPAC4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)benzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)N2CCN(CC)CC2)cc1C(F)(F)F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C26H33F3N4O5S/c1-3-23(22-9-8-20(16-30-22)37-17-18-5-6-18)38-24-10-7-19(15-21(24)26(27,28)29)25(34)31-39(35,36)33-13-11-32(4-2)12-14-33/h7-10,15-16,18,23H,3-6,11-14,17H2,1-2H3,(H,31,34)/t23-/m1/s1
InChIKeyNZMYCCJNPACSMI-HSZRJFAPSA-N
MW570.63 g/mol
LogP4.03
Rot. Bonds11

About 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)benzamide

4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)benzamide (PubChem CID 176879045) has the molecular formula C26H33F3N4O5S and a molecular weight of 570.63 g/mol. Its IUPAC name is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)benzamide
PubChem CID176879045
Molecular FormulaC26H33F3N4O5S
Molecular Weight570.63 g/mol
Exact Mass570.21
IUPAC Name4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)benzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)N2CCN(CC)CC2)cc1C(F)(F)F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C26H33F3N4O5S/c1-3-23(22-9-8-20(16-30-22)37-17-18-5-6-18)38-24-10-7-19(15-21(24)26(27,28)29)25(34)31-39(35,36)33-13-11-32(4-2)12-14-33/h7-10,15-16,18,23H,3-6,11-14,17H2,1-2H3,(H,31,34)/t23-/m1/s1
InChIKeyNZMYCCJNPACSMI-HSZRJFAPSA-N
XLogP4.03
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.63
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)benzamide (CID 176879045) is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)benzamide is CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)N2CCN(CC)CC2)cc1C(F)(F)F)c1ccc(OCC2CC2)cn1.
What is the InChIKey of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)benzamide?
The InChIKey is NZMYCCJNPACSMI-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H33F3N4O5S/c1-3-23(22-9-8-20(16-30-22)37-17-18-5-6-18)38-24-10-7-19(15-21(24)26(27,28)29)25(34)31-39(35,36)33-13-11-32(4-2)12-14-33/h7-10,15-16,18,23H,3-6,11-14,17H2,1-2H3,(H,31,34)/t23-/m1/s1.
What are the key properties of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)benzamide?
4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)benzamide has a molecular weight of 570.63 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-(4-ethylpiperazin-1-yl)sulfonyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 176879045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).