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

C31H41F3N4O6S — CID 176878932

IUPAC4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-3-(trifluoromethyl)benzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)N2CCC(OC3CCN(C)CC3)CC2)cc1C(F)(F)F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C31H41F3N4O6S/c1-3-28(27-8-7-25(19-35-27)42-20-21-4-5-21)44-29-9-6-22(18-26(29)31(32,33)34)30(39)36-45(40,41)38-16-12-24(13-17-38)43-23-10-14-37(2)15-11-23/h6-9,18-19,21,23-24,28H,3-5,10-17,20H2,1-2H3,(H,36,39)/t28-/m1/s1
InChIKeyUXLCMXQIXQEADU-MUUNZHRXSA-N
MW654.75 g/mol
LogP4.97
Rot. Bonds12

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

4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-3-(trifluoromethyl)benzamide (PubChem CID 176878932) has the molecular formula C31H41F3N4O6S and a molecular weight of 654.75 g/mol. Its IUPAC name is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-3-(trifluoromethyl)benzamide
PubChem CID176878932
Molecular FormulaC31H41F3N4O6S
Molecular Weight654.75 g/mol
Exact Mass654.27
IUPAC Name4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-3-(trifluoromethyl)benzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)N2CCC(OC3CCN(C)CC3)CC2)cc1C(F)(F)F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C31H41F3N4O6S/c1-3-28(27-8-7-25(19-35-27)42-20-21-4-5-21)44-29-9-6-22(18-26(29)31(32,33)34)30(39)36-45(40,41)38-16-12-24(13-17-38)43-23-10-14-37(2)15-11-23/h6-9,18-19,21,23-24,28H,3-5,10-17,20H2,1-2H3,(H,36,39)/t28-/m1/s1
InChIKeyUXLCMXQIXQEADU-MUUNZHRXSA-N
XLogP4.97
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.75
LogP ≤ 54.97
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-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-3-(trifluoromethyl)benzamide (CID 176878932) is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-3-(trifluoromethyl)benzamide is CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)N2CCC(OC3CCN(C)CC3)CC2)cc1C(F)(F)F)c1ccc(OCC2CC2)cn1.
What is the InChIKey of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-3-(trifluoromethyl)benzamide?
The InChIKey is UXLCMXQIXQEADU-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H41F3N4O6S/c1-3-28(27-8-7-25(19-35-27)42-20-21-4-5-21)44-29-9-6-22(18-26(29)31(32,33)34)30(39)36-45(40,41)38-16-12-24(13-17-38)43-23-10-14-37(2)15-11-23/h6-9,18-19,21,23-24,28H,3-5,10-17,20H2,1-2H3,(H,36,39)/t28-/m1/s1.
What are the key properties of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-3-(trifluoromethyl)benzamide?
4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-3-(trifluoromethyl)benzamide has a molecular weight of 654.75 g/mol, XLogP of 4.97, 12 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-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]sulfonyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 176878932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).