N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-2-ylbenzenesulfinamide

C35H38F5N5O3S — CID 167488313

IUPACN-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-2-ylbenzenesulfinamide
SMILESCOc1ccc(CN(c2ncccn2)S(=O)c2c(F)cc(N3CCCC(CCc4cccc(C(F)(F)F)c4)(N(C)C)C3)cc2F)c(OC)c1
InChIInChI=1S/C35H38F5N5O3S/c1-43(2)34(14-12-24-8-5-9-26(18-24)35(38,39)40)13-6-17-44(23-34)27-19-29(36)32(30(37)20-27)49(46)45(33-41-15-7-16-42-33)22-25-10-11-28(47-3)21-31(25)48-4/h5,7-11,15-16,18-21H,6,12-14,17,22-23H2,1-4H3
InChIKeyUQQITWATZFENNP-UHFFFAOYSA-N
MW703.78 g/mol
LogP7.05
Rot. Bonds12

About N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-2-ylbenzenesulfinamide

N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-2-ylbenzenesulfinamide (PubChem CID 167488313) has the molecular formula C35H38F5N5O3S and a molecular weight of 703.78 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-2-ylbenzenesulfinamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-2-ylbenzenesulfinamide
PubChem CID167488313
Molecular FormulaC35H38F5N5O3S
Molecular Weight703.78 g/mol
Exact Mass703.26
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-2-ylbenzenesulfinamide
SMILESCOc1ccc(CN(c2ncccn2)S(=O)c2c(F)cc(N3CCCC(CCc4cccc(C(F)(F)F)c4)(N(C)C)C3)cc2F)c(OC)c1
InChIInChI=1S/C35H38F5N5O3S/c1-43(2)34(14-12-24-8-5-9-26(18-24)35(38,39)40)13-6-17-44(23-34)27-19-29(36)32(30(37)20-27)49(46)45(33-41-15-7-16-42-33)22-25-10-11-28(47-3)21-31(25)48-4/h5,7-11,15-16,18-21H,6,12-14,17,22-23H2,1-4H3
InChIKeyUQQITWATZFENNP-UHFFFAOYSA-N
XLogP7.05
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.78
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-2-ylbenzenesulfinamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-2-ylbenzenesulfinamide (CID 167488313) is N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-2-ylbenzenesulfinamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-2-ylbenzenesulfinamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-2-ylbenzenesulfinamide is COc1ccc(CN(c2ncccn2)S(=O)c2c(F)cc(N3CCCC(CCc4cccc(C(F)(F)F)c4)(N(C)C)C3)cc2F)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-2-ylbenzenesulfinamide?
The InChIKey is UQQITWATZFENNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F5N5O3S/c1-43(2)34(14-12-24-8-5-9-26(18-24)35(38,39)40)13-6-17-44(23-34)27-19-29(36)32(30(37)20-27)49(46)45(33-41-15-7-16-42-33)22-25-10-11-28(47-3)21-31(25)48-4/h5,7-11,15-16,18-21H,6,12-14,17,22-23H2,1-4H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-2-ylbenzenesulfinamide?
N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-2-ylbenzenesulfinamide has a molecular weight of 703.78 g/mol, XLogP of 7.05, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-4-[3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2,6-difluoro-N-pyrimidin-2-ylbenzenesulfinamide is sourced from PubChem (CID 167488313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).