N-(2,4-difluorophenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide

C31H31F2N5O4S — CID 142688706

IUPACN-(2,4-difluorophenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(Nc4ccc(C(=O)Nc5ccc(F)cc5F)cc4)CC3)cn2)cc1
InChIInChI=1S/C31H31F2N5O4S/c1-43(40,41)37-26-8-10-27(11-9-26)42-30-13-2-21(19-34-30)20-38-16-14-25(15-17-38)35-24-6-3-22(4-7-24)31(39)36-29-12-5-23(32)18-28(29)33/h2-13,18-19,25,35,37H,14-17,20H2,1H3,(H,36,39)
InChIKeyPMHBPXCOHPWQCM-UHFFFAOYSA-N
MW607.68 g/mol
LogP5.85
Rot. Bonds10

About N-(2,4-difluorophenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide

N-(2,4-difluorophenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide (PubChem CID 142688706) has the molecular formula C31H31F2N5O4S and a molecular weight of 607.68 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide
PubChem CID142688706
Molecular FormulaC31H31F2N5O4S
Molecular Weight607.68 g/mol
Exact Mass607.21
IUPAC NameN-(2,4-difluorophenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(Nc4ccc(C(=O)Nc5ccc(F)cc5F)cc4)CC3)cn2)cc1
InChIInChI=1S/C31H31F2N5O4S/c1-43(40,41)37-26-8-10-27(11-9-26)42-30-13-2-21(19-34-30)20-38-16-14-25(15-17-38)35-24-6-3-22(4-7-24)31(39)36-29-12-5-23(32)18-28(29)33/h2-13,18-19,25,35,37H,14-17,20H2,1H3,(H,36,39)
InChIKeyPMHBPXCOHPWQCM-UHFFFAOYSA-N
XLogP5.85
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.68
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-fluoro-4-methoxyphenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide
CID 142688507
4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]-N-(3-methoxyphenyl)benzamide;hydrochloride
CID 142688795
N-benzyl-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide;hydrochloride
CID 142688788
3-(2,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea
CID 11585296
N-(4-fluorophenyl)-3-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]-2-methoxybenzamide;hydrochloride
CID 142688693
1-(3-fluorophenyl)-1-(4-fluorophenyl)-3-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 142688733
2-[4-[[4-[4-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzamide
CID 142688517
3-(3,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride
CID 66814459
2-(3-fluorophenyl)-2-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-N-phenylacetamide
CID 67335960
1-cyclobutyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea
CID 67335177
2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide;hydrochloride
CID 66813814
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea
CID 66813795

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide?
The IUPAC name of N-(2,4-difluorophenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide (CID 142688706) is N-(2,4-difluorophenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide?
The canonical SMILES for N-(2,4-difluorophenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(Nc4ccc(C(=O)Nc5ccc(F)cc5F)cc4)CC3)cn2)cc1.
What is the InChIKey of N-(2,4-difluorophenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide?
The InChIKey is PMHBPXCOHPWQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N5O4S/c1-43(40,41)37-26-8-10-27(11-9-26)42-30-13-2-21(19-34-30)20-38-16-14-25(15-17-38)35-24-6-3-22(4-7-24)31(39)36-29-12-5-23(32)18-28(29)33/h2-13,18-19,25,35,37H,14-17,20H2,1H3,(H,36,39).
What are the key properties of N-(2,4-difluorophenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide?
N-(2,4-difluorophenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide has a molecular weight of 607.68 g/mol, XLogP of 5.85, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide is sourced from PubChem (CID 142688706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).