1-butyl-3-(2,4-difluorophenyl)-1-[1-[[4-(4-morpholin-4-ylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]urea

C33H40F2N4O5S — CID 66814362

IUPAC1-butyl-3-(2,4-difluorophenyl)-1-[1-[[4-(4-morpholin-4-ylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]urea
SMILESCCCCN(C(=O)Nc1ccc(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)CC1
InChIInChI=1S/C33H40F2N4O5S/c1-2-3-16-39(33(40)36-32-13-6-26(34)23-31(32)35)27-14-17-37(18-15-27)24-25-4-7-28(8-5-25)44-29-9-11-30(12-10-29)45(41,42)38-19-21-43-22-20-38/h4-13,23,27H,2-3,14-22,24H2,1H3,(H,36,40)
InChIKeyPWKCZINLSRVQEX-UHFFFAOYSA-N
MW642.77 g/mol
LogP6.08
Rot. Bonds11

About 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[4-(4-morpholin-4-ylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]urea

1-butyl-3-(2,4-difluorophenyl)-1-[1-[[4-(4-morpholin-4-ylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]urea (PubChem CID 66814362) has the molecular formula C33H40F2N4O5S and a molecular weight of 642.77 g/mol. Its IUPAC name is 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[4-(4-morpholin-4-ylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-butyl-3-(2,4-difluorophenyl)-1-[1-[[4-(4-morpholin-4-ylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]urea
PubChem CID66814362
Molecular FormulaC33H40F2N4O5S
Molecular Weight642.77 g/mol
Exact Mass642.27
IUPAC Name1-butyl-3-(2,4-difluorophenyl)-1-[1-[[4-(4-morpholin-4-ylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]urea
SMILESCCCCN(C(=O)Nc1ccc(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)CC1
InChIInChI=1S/C33H40F2N4O5S/c1-2-3-16-39(33(40)36-32-13-6-26(34)23-31(32)35)27-14-17-37(18-15-27)24-25-4-7-28(8-5-25)44-29-9-11-30(12-10-29)45(41,42)38-19-21-43-22-20-38/h4-13,23,27H,2-3,14-22,24H2,1H3,(H,36,40)
InChIKeyPWKCZINLSRVQEX-UHFFFAOYSA-N
XLogP6.08
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.77
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[butyl-[1-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 11592528
1-butyl-3-(2,4-difluorophenyl)-1-[1-[[5-[4-(methanesulfonamido)phenoxy]-2-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 66814762
5-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzoic acid
CID 67038647
1-butyl-3-(2,4-difluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea
CID 151280173
1-butyl-3-[2,4-difluoro-5-(hydroxymethyl)phenyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 66814537
5-[[butyl-[1-[[4-(4-carbamoylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 66813980
1-butyl-3-(2-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038377
1-butyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(oxan-4-yl)urea;hydrochloride
CID 67038281
methyl 2-[4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-N-methylsulfonylanilino]acetate;hydrochloride
CID 66813956
5-[[butyl-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;methane
CID 160509539
5-[[butyl-[1-[[4-[2-chloro-4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride
CID 66814392
1-butyl-3-(3,4-dihydroxyphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038036

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[4-(4-morpholin-4-ylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]urea?
The IUPAC name of 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[4-(4-morpholin-4-ylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]urea (CID 66814362) is 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[4-(4-morpholin-4-ylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[4-(4-morpholin-4-ylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[4-(4-morpholin-4-ylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]urea is CCCCN(C(=O)Nc1ccc(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)CC1.
What is the InChIKey of 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[4-(4-morpholin-4-ylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]urea?
The InChIKey is PWKCZINLSRVQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2N4O5S/c1-2-3-16-39(33(40)36-32-13-6-26(34)23-31(32)35)27-14-17-37(18-15-27)24-25-4-7-28(8-5-25)44-29-9-11-30(12-10-29)45(41,42)38-19-21-43-22-20-38/h4-13,23,27H,2-3,14-22,24H2,1H3,(H,36,40).
What are the key properties of 1-butyl-3-(2,4-difluorophenyl)-1-[1-[[4-(4-morpholin-4-ylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]urea?
1-butyl-3-(2,4-difluorophenyl)-1-[1-[[4-(4-morpholin-4-ylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]urea has a molecular weight of 642.77 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 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-[[4-(4-morpholin-4-ylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 66814362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).