3-(3,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride

C31H32ClF2N5O4S — CID 66814459

IUPAC3-(3,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)c(F)c4)c4ccccc4)CC3)cn2)cc1.Cl
InChIInChI=1S/C31H31F2N5O4S.ClH/c1-43(40,41)36-23-8-11-27(12-9-23)42-30-14-7-22(20-34-30)21-37-17-15-26(16-18-37)38(25-5-3-2-4-6-25)31(39)35-24-10-13-28(32)29(33)19-24;/h2-14,19-20,26,36H,15-18,21H2,1H3,(H,35,39);1H
InChIKeyDMESUXVCBIEGHU-UHFFFAOYSA-N
MW644.14 g/mol
LogP6.65
Rot. Bonds9

About 3-(3,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride

3-(3,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride (PubChem CID 66814459) has the molecular formula C31H32ClF2N5O4S and a molecular weight of 644.14 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride
PubChem CID66814459
Molecular FormulaC31H32ClF2N5O4S
Molecular Weight644.14 g/mol
Exact Mass643.18
IUPAC Name3-(3,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)c(F)c4)c4ccccc4)CC3)cn2)cc1.Cl
InChIInChI=1S/C31H31F2N5O4S.ClH/c1-43(40,41)36-23-8-11-27(12-9-23)42-30-14-7-22(20-34-30)21-37-17-15-26(16-18-37)38(25-5-3-2-4-6-25)31(39)35-24-10-13-28(32)29(33)19-24;/h2-14,19-20,26,36H,15-18,21H2,1H3,(H,35,39);1H
InChIKeyDMESUXVCBIEGHU-UHFFFAOYSA-N
XLogP6.65
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.14
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1,3-diphenylurea
CID 66814655
1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(3-methylsulfonylphenyl)-1-phenylurea
CID 66814644
1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1-phenylurea
CID 66814638
2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide;hydrochloride
CID 66813814
2-(chloromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide
CID 91423804
3-(4-fluorophenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea
CID 58320560
1-[(3R)-1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]pyrrolidin-3-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea
CID 66814224
3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)-2-methoxyphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride
CID 66813810
N-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-N,2-diphenylpropanamide
CID 67335441
3-(4-chloro-3-propanoylphenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea
CID 58320568
1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea
CID 66814645
N-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-N-phenyl-2,3-dihydro-1H-indene-1-carboxamide
CID 67334911

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride?
The IUPAC name of 3-(3,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride (CID 66814459) is 3-(3,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride.
What is the SMILES notation for 3-(3,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride?
The canonical SMILES for 3-(3,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)c(F)c4)c4ccccc4)CC3)cn2)cc1.Cl.
What is the InChIKey of 3-(3,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride?
The InChIKey is DMESUXVCBIEGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N5O4S.ClH/c1-43(40,41)36-23-8-11-27(12-9-23)42-30-14-7-22(20-34-30)21-37-17-15-26(16-18-37)38(25-5-3-2-4-6-25)31(39)35-24-10-13-28(32)29(33)19-24;/h2-14,19-20,26,36H,15-18,21H2,1H3,(H,35,39);1H.
What are the key properties of 3-(3,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride?
3-(3,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride has a molecular weight of 644.14 g/mol, XLogP of 6.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride is sourced from PubChem (CID 66814459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).