(R)-N-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide

C21H30F3N3OS — CID 124640276

IUPAC(R)-N-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide
SMILESCc1cc([C@@H](CC(C)C)N[S@](=O)C(C)(C)C)cc(C)c1-n1cc(C(F)(F)F)cn1
InChIInChI=1S/C21H30F3N3OS/c1-13(2)8-18(26-29(28)20(5,6)7)16-9-14(3)19(15(4)10-16)27-12-17(11-25-27)21(22,23)24/h9-13,18,26H,8H2,1-7H3/t18-,29-/m1/s1
InChIKeyHJNJMAGQHZABRR-LDLUVENISA-N
MW429.55 g/mol
LogP5.65
Rot. Bonds6

About (R)-N-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide (PubChem CID 124640276) has the molecular formula C21H30F3N3OS and a molecular weight of 429.55 g/mol. Its IUPAC name is (R)-N-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide
PubChem CID124640276
Molecular FormulaC21H30F3N3OS
Molecular Weight429.55 g/mol
Exact Mass429.21
IUPAC Name(R)-N-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide
SMILESCc1cc([C@@H](CC(C)C)N[S@](=O)C(C)(C)C)cc(C)c1-n1cc(C(F)(F)F)cn1
InChIInChI=1S/C21H30F3N3OS/c1-13(2)8-18(26-29(28)20(5,6)7)16-9-14(3)19(15(4)10-16)27-12-17(11-25-27)21(22,23)24/h9-13,18,26H,8H2,1-7H3/t18-,29-/m1/s1
InChIKeyHJNJMAGQHZABRR-LDLUVENISA-N
XLogP5.65
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-N-[(1S)-1-(4-iodophenyl)-3-methylbutyl]-2-methylpropane-2-sulfinamide
CID 124640307
N-[(1R,3R)-3-hydroxy-5-methyl-1-phenylhexyl]-2-methylpropane-2-sulfinamide
CID 53487456
N-[(1S,3R)-3-hydroxy-5-methyl-1-phenylhexyl]-2-methylpropane-2-sulfinamide
CID 53487457
N-[1-(6-bromoquinolin-2-yl)-3-methylbutyl]-2-methylpropane-2-sulfinamide
CID 118279654
(S)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 118492083
(S)-N-[(1R)-1-(4-bromothiophen-2-yl)-3-methylbutyl]-2-methylpropane-2-sulfinamide
CID 163225327
(R)-2-methyl-N-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]propane-2-sulfinamide
CID 121397426
N-ethyl-2-methyl-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
CID 80868236
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[1-(2-methoxy-4,6-dimethylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]propanoate
CID 171826085
(R)-N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 135005358
[[4-[(1S)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino] propanoate
CID 154036284
N-[(1S)-1-(cyclohexen-1-yl)-3-methylbutyl]-2-methylpropane-2-sulfinamide
CID 132574207

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide (CID 124640276) is (R)-N-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide is Cc1cc([C@@H](CC(C)C)N[S@](=O)C(C)(C)C)cc(C)c1-n1cc(C(F)(F)F)cn1.
What is the InChIKey of (R)-N-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide?
The InChIKey is HJNJMAGQHZABRR-LDLUVENISA-N. The full InChI is InChI=1S/C21H30F3N3OS/c1-13(2)8-18(26-29(28)20(5,6)7)16-9-14(3)19(15(4)10-16)27-12-17(11-25-27)21(22,23)24/h9-13,18,26H,8H2,1-7H3/t18-,29-/m1/s1.
What are the key properties of (R)-N-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide has a molecular weight of 429.55 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylbutyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 124640276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).