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

C21H23F3N4O3S — CID 91176266

IUPACN-cyclopropyl-5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyridin-2-amine
SMILESO=S(=O)(c1ccc(NC2CC2)nc1)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H23F3N4O3S/c22-21(23,24)16-3-1-2-15(12-16)14-31-27-18-8-10-28(11-9-18)32(29,30)19-6-7-20(25-13-19)26-17-4-5-17/h1-3,6-8,12-13,17,27H,4-5,9-11,14H2,(H,25,26)
InChIKeyACIHZQOBOLNPRU-UHFFFAOYSA-N
MW468.50 g/mol
LogP3.67
Rot. Bonds8

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

N-cyclopropyl-5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyridin-2-amine (PubChem CID 91176266) has the molecular formula C21H23F3N4O3S and a molecular weight of 468.50 g/mol. Its IUPAC name is N-cyclopropyl-5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyridin-2-amine.

Molecular Properties

Compound NameN-cyclopropyl-5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyridin-2-amine
PubChem CID91176266
Molecular FormulaC21H23F3N4O3S
Molecular Weight468.50 g/mol
Exact Mass468.14
IUPAC NameN-cyclopropyl-5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyridin-2-amine
SMILESO=S(=O)(c1ccc(NC2CC2)nc1)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H23F3N4O3S/c22-21(23,24)16-3-1-2-15(12-16)14-31-27-18-8-10-28(11-9-18)32(29,30)19-6-7-20(25-13-19)26-17-4-5-17/h1-3,6-8,12-13,17,27H,4-5,9-11,14H2,(H,25,26)
InChIKeyACIHZQOBOLNPRU-UHFFFAOYSA-N
XLogP3.67
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyridin-2-amine
CID 91209095
2-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]anilino]ethanol
CID 91380108
N-(4-fluorophenyl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetamide
CID 123414938
N-(4-methoxyphenyl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetamide
CID 91295415
N-(3-methoxyphenyl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetamide
CID 91334404
6-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-2-carbonitrile
CID 91163080
2-(cyclopropylmethylamino)-5-[[[1-[4-(cyclopropylmethylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 91049319
N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetamide
CID 90726764
5-(4-methylpiperazin-1-yl)sulfonyl-N-(1-methylsulfonylpiperidin-4-yl)pyridin-2-amine
CID 55519421
1-(4-methylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 26241503
5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-1,3-dihydrobenzimidazol-2-one
CID 167479218
[3-(trifluoromethyl)phenyl]methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 3574078

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyridin-2-amine?
The IUPAC name of N-cyclopropyl-5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyridin-2-amine (CID 91176266) is N-cyclopropyl-5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyridin-2-amine.
What is the SMILES notation for N-cyclopropyl-5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyridin-2-amine?
The canonical SMILES for N-cyclopropyl-5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyridin-2-amine is O=S(=O)(c1ccc(NC2CC2)nc1)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-cyclopropyl-5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyridin-2-amine?
The InChIKey is ACIHZQOBOLNPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3S/c22-21(23,24)16-3-1-2-15(12-16)14-31-27-18-8-10-28(11-9-18)32(29,30)19-6-7-20(25-13-19)26-17-4-5-17/h1-3,6-8,12-13,17,27H,4-5,9-11,14H2,(H,25,26).
What are the key properties of N-cyclopropyl-5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyridin-2-amine?
N-cyclopropyl-5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyridin-2-amine has a molecular weight of 468.50 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyridin-2-amine is sourced from PubChem (CID 91176266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).