(3R)-N-methoxy-N-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanamide

C19H21F3N2O3S — CID 11407320

IUPAC(3R)-N-methoxy-N-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCON(C)C(=O)C[C@@H](N[S@@](=O)c1ccc(C)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H21F3N2O3S/c1-13-4-10-16(11-5-13)28(26)23-17(12-18(25)24(2)27-3)14-6-8-15(9-7-14)19(20,21)22/h4-11,17,23H,12H2,1-3H3/t17-,28+/m1/s1
InChIKeyHQGTXYXNVGPSLZ-UULLZXFKSA-N
MW414.45 g/mol
LogP3.78
Rot. Bonds7

About (3R)-N-methoxy-N-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanamide

(3R)-N-methoxy-N-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 11407320) has the molecular formula C19H21F3N2O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is (3R)-N-methoxy-N-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(3R)-N-methoxy-N-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID11407320
Molecular FormulaC19H21F3N2O3S
Molecular Weight414.45 g/mol
Exact Mass414.12
IUPAC Name(3R)-N-methoxy-N-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCON(C)C(=O)C[C@@H](N[S@@](=O)c1ccc(C)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H21F3N2O3S/c1-13-4-10-16(11-5-13)28(26)23-17(12-18(25)24(2)27-3)14-6-8-15(9-7-14)19(20,21)22/h4-11,17,23H,12H2,1-3H3/t17-,28+/m1/s1
InChIKeyHQGTXYXNVGPSLZ-UULLZXFKSA-N
XLogP3.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-methoxy-N-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]hexanamide
CID 11174421
(2R,3S)-N-methoxy-N,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]pentanamide
CID 102085256
ethyl (3S)-3-[4-[(3-methylphenyl)methyl]phenyl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate
CID 142472232
4-[4-[3-[methoxy(methyl)amino]-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid
CID 87237170
3-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-N-methoxy-N-methylpropanamide
CID 164893310
4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzenesulfinamide
CID 102397854
(3S)-3-acetamido-3-(4-methylphenyl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26700777
(S)-4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzenesulfinamide
CID 11244818
ethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate
CID 11088911
(2R)-N-methoxy-N-methyl-2-[(1S)-1-[[(S)-(4-methylphenyl)sulfinyl]amino]prop-2-enyl]hept-6-enamide
CID 46704001
2-[2-chloro-5-(trifluoromethyl)phenyl]-N-methoxy-N-methylacetamide
CID 118168683
(S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide
CID 10992203

Frequently Asked Questions

What is the IUPAC name of (3R)-N-methoxy-N-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (3R)-N-methoxy-N-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanamide (CID 11407320) is (3R)-N-methoxy-N-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (3R)-N-methoxy-N-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (3R)-N-methoxy-N-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanamide is CON(C)C(=O)C[C@@H](N[S@@](=O)c1ccc(C)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3R)-N-methoxy-N-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is HQGTXYXNVGPSLZ-UULLZXFKSA-N. The full InChI is InChI=1S/C19H21F3N2O3S/c1-13-4-10-16(11-5-13)28(26)23-17(12-18(25)24(2)27-3)14-6-8-15(9-7-14)19(20,21)22/h4-11,17,23H,12H2,1-3H3/t17-,28+/m1/s1.
What are the key properties of (3R)-N-methoxy-N-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanamide?
(3R)-N-methoxy-N-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 414.45 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-methoxy-N-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 11407320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).