carbamic acid;N-[[1-(methylsulfonimidoyl)cyclopropyl]methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine

C21H22F3N5O3S — CID 170316814

IUPACcarbamic acid;N-[[1-(methylsulfonimidoyl)cyclopropyl]methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine
SMILESNC(=O)O.[H]N=S(C)(=O)C1(CNc2nnc(-c3ccc(C(F)(F)F)cc3)c3ccccc23)CC1
InChIInChI=1S/C20H19F3N4OS.CH3NO2/c1-29(24,28)19(10-11-19)12-25-18-16-5-3-2-4-15(16)17(26-27-18)13-6-8-14(9-7-13)20(21,22)23;2-1(3)4/h2-9,24H,10-12H2,1H3,(H,25,27);2H2,(H,3,4)
InChIKeyHNMMEJZLTFKFOQ-UHFFFAOYSA-N
MW481.50 g/mol
LogP4.56
Rot. Bonds5

About carbamic acid;N-[[1-(methylsulfonimidoyl)cyclopropyl]methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine

carbamic acid;N-[[1-(methylsulfonimidoyl)cyclopropyl]methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine (PubChem CID 170316814) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 g/mol. Its IUPAC name is carbamic acid;N-[[1-(methylsulfonimidoyl)cyclopropyl]methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine.

Molecular Properties

Compound Namecarbamic acid;N-[[1-(methylsulfonimidoyl)cyclopropyl]methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine
PubChem CID170316814
Molecular FormulaC21H22F3N5O3S
Molecular Weight481.50 g/mol
Exact Mass481.14
IUPAC Namecarbamic acid;N-[[1-(methylsulfonimidoyl)cyclopropyl]methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine
SMILESNC(=O)O.[H]N=S(C)(=O)C1(CNc2nnc(-c3ccc(C(F)(F)F)cc3)c3ccccc23)CC1
InChIInChI=1S/C20H19F3N4OS.CH3NO2/c1-29(24,28)19(10-11-19)12-25-18-16-5-3-2-4-15(16)17(26-27-18)13-6-8-14(9-7-13)20(21,22)23;2-1(3)4/h2-9,24H,10-12H2,1H3,(H,25,27);2H2,(H,3,4)
InChIKeyHNMMEJZLTFKFOQ-UHFFFAOYSA-N
XLogP4.56
TPSA142.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-methylsulfonylcyclopropyl)methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine
CID 169259505
1-chloro-4-[4-(trifluoromethyl)phenyl]phthalazine;[1-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclobutyl]methylcarbamic acid
CID 170311563
2-[4-[[1-(hydroxymethyl)cyclopropyl]methylamino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 177071112
(3R,4S)-3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylic acid
CID 170311437
(3R,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-3-carboxamide
CID 169259305
(3S,4R)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-3-ol
CID 169259386
1-[(3S,4R)-3-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 169259307
3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]oxolan-3-ol
CID 169259706
tert-butyl 1,1-dioxo-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]-1,2-thiazolidine-2-carboxylate
CID 169259566
N-[2-[(4-methylphthalazin-1-yl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 24661939
N,2-dimethyl-5-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzenesulfonamide
CID 1386159
N-(1-cyclobutylpiperidin-3-yl)-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine
CID 175504874

Frequently Asked Questions

What is the IUPAC name of carbamic acid;N-[[1-(methylsulfonimidoyl)cyclopropyl]methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine?
The IUPAC name of carbamic acid;N-[[1-(methylsulfonimidoyl)cyclopropyl]methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine (CID 170316814) is carbamic acid;N-[[1-(methylsulfonimidoyl)cyclopropyl]methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine.
What is the SMILES notation for carbamic acid;N-[[1-(methylsulfonimidoyl)cyclopropyl]methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine?
The canonical SMILES for carbamic acid;N-[[1-(methylsulfonimidoyl)cyclopropyl]methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine is NC(=O)O.[H]N=S(C)(=O)C1(CNc2nnc(-c3ccc(C(F)(F)F)cc3)c3ccccc23)CC1.
What is the InChIKey of carbamic acid;N-[[1-(methylsulfonimidoyl)cyclopropyl]methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine?
The InChIKey is HNMMEJZLTFKFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4OS.CH3NO2/c1-29(24,28)19(10-11-19)12-25-18-16-5-3-2-4-15(16)17(26-27-18)13-6-8-14(9-7-13)20(21,22)23;2-1(3)4/h2-9,24H,10-12H2,1H3,(H,25,27);2H2,(H,3,4).
What are the key properties of carbamic acid;N-[[1-(methylsulfonimidoyl)cyclopropyl]methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine?
carbamic acid;N-[[1-(methylsulfonimidoyl)cyclopropyl]methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine has a molecular weight of 481.50 g/mol, XLogP of 4.56, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;N-[[1-(methylsulfonimidoyl)cyclopropyl]methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine is sourced from PubChem (CID 170316814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).