2-fluoro-3-[[(3-fluorophenyl)-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide

C32H31F2N5O5S — CID 71205449

IUPAC2-fluoro-3-[[(3-fluorophenyl)-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide
SMILESCS(=O)(=O)c1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4cccc(C(N)=O)c4F)c4cccc(F)c4)CC3)cn2)cc1
InChIInChI=1S/C32H31F2N5O5S/c1-45(42,43)26-11-9-25(10-12-26)44-29-13-8-21(19-36-29)20-38-16-14-23(15-17-38)39(24-5-2-4-22(33)18-24)32(41)37-28-7-3-6-27(30(28)34)31(35)40/h2-13,18-19,23H,14-17,20H2,1H3,(H2,35,40)(H,37,41)
InChIKeyOCBXGNFJTTYZGC-UHFFFAOYSA-N
MW635.69 g/mol
LogP5.36
Rot. Bonds9

About 2-fluoro-3-[[(3-fluorophenyl)-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide

2-fluoro-3-[[(3-fluorophenyl)-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide (PubChem CID 71205449) has the molecular formula C32H31F2N5O5S and a molecular weight of 635.69 g/mol. Its IUPAC name is 2-fluoro-3-[[(3-fluorophenyl)-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide.

Molecular Properties

Compound Name2-fluoro-3-[[(3-fluorophenyl)-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide
PubChem CID71205449
Molecular FormulaC32H31F2N5O5S
Molecular Weight635.69 g/mol
Exact Mass635.20
IUPAC Name2-fluoro-3-[[(3-fluorophenyl)-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide
SMILESCS(=O)(=O)c1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4cccc(C(N)=O)c4F)c4cccc(F)c4)CC3)cn2)cc1
InChIInChI=1S/C32H31F2N5O5S/c1-45(42,43)26-11-9-25(10-12-26)44-29-13-8-21(19-36-29)20-38-16-14-23(15-17-38)39(24-5-2-4-22(33)18-24)32(41)37-28-7-3-6-27(30(28)34)31(35)40/h2-13,18-19,23H,14-17,20H2,1H3,(H2,35,40)(H,37,41)
InChIKeyOCBXGNFJTTYZGC-UHFFFAOYSA-N
XLogP5.36
TPSA134.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.69
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide;hydrochloride
CID 66813814
3-(3-fluorophenyl)-1-(6-methyl-3-pyridinyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]urea
CID 67236517
2-[[5-[[4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide;dihydrochloride
CID 66814538
1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1-phenylurea
CID 66814638
1-[1-[[6-[4-(dimethylsulfamoylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-3-(6-methyl-3-pyridinyl)urea
CID 67334353
5-[[butyl-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;methane
CID 160509539
3-(4-fluorophenyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-1-thiophen-3-ylurea;hydrochloride
CID 66814343
1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(3-methylsulfonylphenyl)-1-phenylurea
CID 66814644
3-(4-fluorophenyl)-1-[1-[[6-[4-(methylsulfonylmethyl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea
CID 58320560
2-(chloromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide
CID 91423804
5-[[(3-fluorophenyl)-[1-[[6-[4-[(sulfinoamino)methyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-methylpyridine
CID 69468614
2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide
CID 57394529

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[(3-fluorophenyl)-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide?
The IUPAC name of 2-fluoro-3-[[(3-fluorophenyl)-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide (CID 71205449) is 2-fluoro-3-[[(3-fluorophenyl)-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide.
What is the SMILES notation for 2-fluoro-3-[[(3-fluorophenyl)-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide?
The canonical SMILES for 2-fluoro-3-[[(3-fluorophenyl)-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide is CS(=O)(=O)c1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4cccc(C(N)=O)c4F)c4cccc(F)c4)CC3)cn2)cc1.
What is the InChIKey of 2-fluoro-3-[[(3-fluorophenyl)-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide?
The InChIKey is OCBXGNFJTTYZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N5O5S/c1-45(42,43)26-11-9-25(10-12-26)44-29-13-8-21(19-36-29)20-38-16-14-23(15-17-38)39(24-5-2-4-22(33)18-24)32(41)37-28-7-3-6-27(30(28)34)31(35)40/h2-13,18-19,23H,14-17,20H2,1H3,(H2,35,40)(H,37,41).
What are the key properties of 2-fluoro-3-[[(3-fluorophenyl)-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide?
2-fluoro-3-[[(3-fluorophenyl)-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide has a molecular weight of 635.69 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[(3-fluorophenyl)-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide is sourced from PubChem (CID 71205449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).