5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluoro-N-methylbenzamide;hydrochloride

C32H41ClF2N6O5S — CID 66814477

IUPAC5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluoro-N-methylbenzamide;hydrochloride
SMILESCCCCN(C(=O)Nc1cc(C(=O)NC)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(=O)(=O)CC)cc3)nc2)CC1.Cl
InChIInChI=1S/C32H40F2N6O5S.ClH/c1-4-6-15-40(32(42)37-29-18-26(31(41)35-3)27(33)19-28(29)34)24-13-16-39(17-14-24)21-22-7-12-30(36-20-22)45-25-10-8-23(9-11-25)38-46(43,44)5-2;/h7-12,18-20,24,38H,4-6,13-17,21H2,1-3H3,(H,35,41)(H,37,42);1H
InChIKeyXNXODMIZNBEXEF-UHFFFAOYSA-N
MW695.23 g/mol
LogP5.99
Rot. Bonds13

About 5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluoro-N-methylbenzamide;hydrochloride

5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluoro-N-methylbenzamide;hydrochloride (PubChem CID 66814477) has the molecular formula C32H41ClF2N6O5S and a molecular weight of 695.23 g/mol. Its IUPAC name is 5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluoro-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluoro-N-methylbenzamide;hydrochloride
PubChem CID66814477
Molecular FormulaC32H41ClF2N6O5S
Molecular Weight695.23 g/mol
Exact Mass694.25
IUPAC Name5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluoro-N-methylbenzamide;hydrochloride
SMILESCCCCN(C(=O)Nc1cc(C(=O)NC)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(=O)(=O)CC)cc3)nc2)CC1.Cl
InChIInChI=1S/C32H40F2N6O5S.ClH/c1-4-6-15-40(32(42)37-29-18-26(31(41)35-3)27(33)19-28(29)34)24-13-16-39(17-14-24)21-22-7-12-30(36-20-22)45-25-10-8-23(9-11-25)38-46(43,44)5-2;/h7-12,18-20,24,38H,4-6,13-17,21H2,1-3H3,(H,35,41)(H,37,42);1H
InChIKeyXNXODMIZNBEXEF-UHFFFAOYSA-N
XLogP5.99
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.23
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid;hydrochloride
CID 66814180
5-[[butyl-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;methane
CID 160509539
5-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzoic acid
CID 67038647
5-[[butyl-[1-[[6-[[5-(methylsulfonylmethyl)-2-pyridinyl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 58320553
2,4-difluoro-5-[[[1-[[6-[4-(methanesulfonamido)-2,6-dimethylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-pentylcarbamoyl]amino]benzamide;hydrochloride
CID 66814252
5-[[but-3-enyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 67336356
1-butyl-3-[2,4-difluoro-5-(hydroxymethyl)phenyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 66814537
1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(1-methylpyrazol-4-yl)-1-pentylurea;dihydrochloride
CID 66813960
5-[[butyl-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide;hydrochloride
CID 66814616
5-[[butyl-[1-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 11592528
2,4-difluoro-5-[[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-propylcarbamoyl]amino]benzamide
CID 66814177
5-[[butyl-[1-[[4-(4-carbamoylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 66813980

Frequently Asked Questions

What is the IUPAC name of 5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluoro-N-methylbenzamide;hydrochloride?
The IUPAC name of 5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluoro-N-methylbenzamide;hydrochloride (CID 66814477) is 5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluoro-N-methylbenzamide;hydrochloride.
What is the SMILES notation for 5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluoro-N-methylbenzamide;hydrochloride?
The canonical SMILES for 5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluoro-N-methylbenzamide;hydrochloride is CCCCN(C(=O)Nc1cc(C(=O)NC)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(=O)(=O)CC)cc3)nc2)CC1.Cl.
What is the InChIKey of 5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluoro-N-methylbenzamide;hydrochloride?
The InChIKey is XNXODMIZNBEXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N6O5S.ClH/c1-4-6-15-40(32(42)37-29-18-26(31(41)35-3)27(33)19-28(29)34)24-13-16-39(17-14-24)21-22-7-12-30(36-20-22)45-25-10-8-23(9-11-25)38-46(43,44)5-2;/h7-12,18-20,24,38H,4-6,13-17,21H2,1-3H3,(H,35,41)(H,37,42);1H.
What are the key properties of 5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluoro-N-methylbenzamide;hydrochloride?
5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluoro-N-methylbenzamide;hydrochloride has a molecular weight of 695.23 g/mol, XLogP of 5.99, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[butyl-[1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluoro-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 66814477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).