1-butyl-3-(2,4-difluorophenyl)-1-[1-[[5-[4-(methanesulfonamido)phenoxy]-2-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride

C29H36ClF2N5O4S — CID 66814762

IUPAC1-butyl-3-(2,4-difluorophenyl)-1-[1-[[5-[4-(methanesulfonamido)phenoxy]-2-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride
SMILESCCCCN(C(=O)Nc1ccc(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cn2)CC1.Cl
InChIInChI=1S/C29H35F2N5O4S.ClH/c1-3-4-15-36(29(37)33-28-12-5-21(30)18-27(28)31)24-13-16-35(17-14-24)20-23-8-11-26(19-32-23)40-25-9-6-22(7-10-25)34-41(2,38)39;/h5-12,18-19,24,34H,3-4,13-17,20H2,1-2H3,(H,33,37);1H
InChIKeyKPHKFSLPRNBCOU-UHFFFAOYSA-N
MW624.15 g/mol
LogP6.24
Rot. Bonds11

About 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[5-[4-(methanesulfonamido)phenoxy]-2-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride

1-butyl-3-(2,4-difluorophenyl)-1-[1-[[5-[4-(methanesulfonamido)phenoxy]-2-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride (PubChem CID 66814762) has the molecular formula C29H36ClF2N5O4S and a molecular weight of 624.15 g/mol. Its IUPAC name is 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[5-[4-(methanesulfonamido)phenoxy]-2-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride.

Molecular Properties

Compound Name1-butyl-3-(2,4-difluorophenyl)-1-[1-[[5-[4-(methanesulfonamido)phenoxy]-2-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride
PubChem CID66814762
Molecular FormulaC29H36ClF2N5O4S
Molecular Weight624.15 g/mol
Exact Mass623.21
IUPAC Name1-butyl-3-(2,4-difluorophenyl)-1-[1-[[5-[4-(methanesulfonamido)phenoxy]-2-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride
SMILESCCCCN(C(=O)Nc1ccc(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cn2)CC1.Cl
InChIInChI=1S/C29H35F2N5O4S.ClH/c1-3-4-15-36(29(37)33-28-12-5-21(30)18-27(28)31)24-13-16-35(17-14-24)20-23-8-11-26(19-32-23)40-25-9-6-22(7-10-25)34-41(2,38)39;/h5-12,18-19,24,34H,3-4,13-17,20H2,1-2H3,(H,33,37);1H
InChIKeyKPHKFSLPRNBCOU-UHFFFAOYSA-N
XLogP6.24
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.15
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[5-[4-(methanesulfonamido)phenoxy]-2-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride?
The IUPAC name of 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[5-[4-(methanesulfonamido)phenoxy]-2-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride (CID 66814762) is 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[5-[4-(methanesulfonamido)phenoxy]-2-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride.
What is the SMILES notation for 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[5-[4-(methanesulfonamido)phenoxy]-2-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride?
The canonical SMILES for 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[5-[4-(methanesulfonamido)phenoxy]-2-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride is CCCCN(C(=O)Nc1ccc(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cn2)CC1.Cl.
What is the InChIKey of 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[5-[4-(methanesulfonamido)phenoxy]-2-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride?
The InChIKey is KPHKFSLPRNBCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N5O4S.ClH/c1-3-4-15-36(29(37)33-28-12-5-21(30)18-27(28)31)24-13-16-35(17-14-24)20-23-8-11-26(19-32-23)40-25-9-6-22(7-10-25)34-41(2,38)39;/h5-12,18-19,24,34H,3-4,13-17,20H2,1-2H3,(H,33,37);1H.
What are the key properties of 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[5-[4-(methanesulfonamido)phenoxy]-2-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride?
1-butyl-3-(2,4-difluorophenyl)-1-[1-[[5-[4-(methanesulfonamido)phenoxy]-2-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride has a molecular weight of 624.15 g/mol, XLogP of 6.24, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[5-[4-(methanesulfonamido)phenoxy]-2-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride is sourced from PubChem (CID 66814762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).