N-[1-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine

C25H25F3N4O3S — CID 167479216

IUPACN-[1-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
SMILESO=S(=O)(c1ccc(-c2ccc3c(c2)NCCO3)cc1)N1CCC(Nc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C25H25F3N4O3S/c26-25(27,28)19-4-8-24(30-16-19)31-20-9-12-32(13-10-20)36(33,34)21-5-1-17(2-6-21)18-3-7-23-22(15-18)29-11-14-35-23/h1-8,15-16,20,29H,9-14H2,(H,30,31)
InChIKeyYVQNGLDGDUJTAM-UHFFFAOYSA-N
MW518.56 g/mol
LogP4.84
Rot. Bonds5

About N-[1-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine

N-[1-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 167479216) has the molecular formula C25H25F3N4O3S and a molecular weight of 518.56 g/mol. Its IUPAC name is N-[1-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[1-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID167479216
Molecular FormulaC25H25F3N4O3S
Molecular Weight518.56 g/mol
Exact Mass518.16
IUPAC NameN-[1-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
SMILESO=S(=O)(c1ccc(-c2ccc3c(c2)NCCO3)cc1)N1CCC(Nc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C25H25F3N4O3S/c26-25(27,28)19-4-8-24(30-16-19)31-20-9-12-32(13-10-20)36(33,34)21-5-1-17(2-6-21)18-3-7-23-22(15-18)29-11-14-35-23/h1-8,15-16,20,29H,9-14H2,(H,30,31)
InChIKeyYVQNGLDGDUJTAM-UHFFFAOYSA-N
XLogP4.84
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-dimethyl-6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-4H-1,4-benzoxazin-3-one
CID 167479308
5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-1,3-dihydrobenzimidazol-2-one
CID 167479218
1-methyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]spiro[indole-3,4'-piperidine]-2-one
CID 175591880
N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 167479196
5-[4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonimidoyl]phenyl]-1,3-benzoxazol-2-amine
CID 170266821
1-acetyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]spiro[indole-3,4'-piperidine]-2-one
CID 175591874
8-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one
CID 170266908
N-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 133311693
N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]acetamide
CID 170267045
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 126889655
2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]acetamide
CID 167479265
6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinazolin-2-one
CID 167479352

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[1-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine (CID 167479216) is N-[1-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[1-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[1-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine is O=S(=O)(c1ccc(-c2ccc3c(c2)NCCO3)cc1)N1CCC(Nc2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of N-[1-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is YVQNGLDGDUJTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O3S/c26-25(27,28)19-4-8-24(30-16-19)31-20-9-12-32(13-10-20)36(33,34)21-5-1-17(2-6-21)18-3-7-23-22(15-18)29-11-14-35-23/h1-8,15-16,20,29H,9-14H2,(H,30,31).
What are the key properties of N-[1-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine?
N-[1-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 518.56 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 167479216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).