5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-(trifluoromethyl)benzamide

C34H34F4N6O5S — CID 69094379

IUPAC5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-(trifluoromethyl)benzamide
SMILESCc1nc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1CN1CCC(N(C(=O)Nc2ccc(C(F)(F)F)c(C(N)=O)c2)c2cccc(F)c2)CC1
InChIInChI=1S/C34H34F4N6O5S/c1-21-22(6-13-31(40-21)49-28-10-7-24(8-11-28)42-50(2,47)48)20-43-16-14-26(15-17-43)44(27-5-3-4-23(35)18-27)33(46)41-25-9-12-30(34(36,37)38)29(19-25)32(39)45/h3-13,18-19,26,42H,14-17,20H2,1-2H3,(H2,39,45)(H,41,46)
InChIKeyHDEBHPISSPRERB-UHFFFAOYSA-N
MW714.74 g/mol
LogP6.51
Rot. Bonds10

About 5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-(trifluoromethyl)benzamide

5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-(trifluoromethyl)benzamide (PubChem CID 69094379) has the molecular formula C34H34F4N6O5S and a molecular weight of 714.74 g/mol. Its IUPAC name is 5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-(trifluoromethyl)benzamide
PubChem CID69094379
Molecular FormulaC34H34F4N6O5S
Molecular Weight714.74 g/mol
Exact Mass714.22
IUPAC Name5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-(trifluoromethyl)benzamide
SMILESCc1nc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1CN1CCC(N(C(=O)Nc2ccc(C(F)(F)F)c(C(N)=O)c2)c2cccc(F)c2)CC1
InChIInChI=1S/C34H34F4N6O5S/c1-21-22(6-13-31(40-21)49-28-10-7-24(8-11-28)42-50(2,47)48)20-43-16-14-26(15-17-43)44(27-5-3-4-23(35)18-27)33(46)41-25-9-12-30(34(36,37)38)29(19-25)32(39)45/h3-13,18-19,26,42H,14-17,20H2,1-2H3,(H2,39,45)(H,41,46)
InChIKeyHDEBHPISSPRERB-UHFFFAOYSA-N
XLogP6.51
TPSA146.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.74
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-(trifluoromethyl)benzamide?
The IUPAC name of 5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-(trifluoromethyl)benzamide (CID 69094379) is 5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-(trifluoromethyl)benzamide is Cc1nc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1CN1CCC(N(C(=O)Nc2ccc(C(F)(F)F)c(C(N)=O)c2)c2cccc(F)c2)CC1.
What is the InChIKey of 5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-(trifluoromethyl)benzamide?
The InChIKey is HDEBHPISSPRERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F4N6O5S/c1-21-22(6-13-31(40-21)49-28-10-7-24(8-11-28)42-50(2,47)48)20-43-16-14-26(15-17-43)44(27-5-3-4-23(35)18-27)33(46)41-25-9-12-30(34(36,37)38)29(19-25)32(39)45/h3-13,18-19,26,42H,14-17,20H2,1-2H3,(H2,39,45)(H,41,46).
What are the key properties of 5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-(trifluoromethyl)benzamide?
5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-(trifluoromethyl)benzamide has a molecular weight of 714.74 g/mol, XLogP of 6.51, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 69094379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).