2-methoxy-6-methylsulfanyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide

C19H25F3N2O3S — CID 53339569

IUPAC2-methoxy-6-methylsulfanyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@H]1COCC[C@@H]1N1CCCC1
InChIInChI=1S/C19H25F3N2O3S/c1-26-15-9-12(19(20,21)22)10-16(28-2)17(15)18(25)23-13-11-27-8-5-14(13)24-6-3-4-7-24/h9-10,13-14H,3-8,11H2,1-2H3,(H,23,25)/t13-,14-/m0/s1
InChIKeyUNDUVMXMUZCTKX-KBPBESRZSA-N
MW418.48 g/mol
LogP3.42
Rot. Bonds5

About 2-methoxy-6-methylsulfanyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide

2-methoxy-6-methylsulfanyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide (PubChem CID 53339569) has the molecular formula C19H25F3N2O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 2-methoxy-6-methylsulfanyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-methoxy-6-methylsulfanyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
PubChem CID53339569
Molecular FormulaC19H25F3N2O3S
Molecular Weight418.48 g/mol
Exact Mass418.15
IUPAC Name2-methoxy-6-methylsulfanyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@H]1COCC[C@@H]1N1CCCC1
InChIInChI=1S/C19H25F3N2O3S/c1-26-15-9-12(19(20,21)22)10-16(28-2)17(15)18(25)23-13-11-27-8-5-14(13)24-6-3-4-7-24/h9-10,13-14H,3-8,11H2,1-2H3,(H,23,25)/t13-,14-/m0/s1
InChIKeyUNDUVMXMUZCTKX-KBPBESRZSA-N
XLogP3.42
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-6-methylsulfanyl-N-[(4R)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
CID 90290964
2-methylsulfanyl-N-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
CID 87369227
2-cyclopropyl-6-methoxy-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
CID 53339900
1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]-2-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone
CID 58381254
1-[2-methoxy-6-methylsulfanyl-4-(trifluoromethyl)phenyl]-2-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]ethanone
CID 58381318
2,6-dimethyl-N-[(4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
CID 162560705
2-methylsulfanyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide
CID 154462356
2-methoxy-6-methylsulfanyl-N-[2-(oxan-4-ylamino)cyclopentyl]-4-(trifluoromethyl)benzamide
CID 66681522
2-methyl-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
CID 53339572
2-ethyl-6-methyl-N-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
CID 67359855
2-methylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide
CID 51000590
2-cyclopropyl-N-[(3S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
CID 90290997

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-methylsulfanyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-methoxy-6-methylsulfanyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide (CID 53339569) is 2-methoxy-6-methylsulfanyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-methoxy-6-methylsulfanyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-methoxy-6-methylsulfanyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide is COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@H]1COCC[C@@H]1N1CCCC1.
What is the InChIKey of 2-methoxy-6-methylsulfanyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is UNDUVMXMUZCTKX-KBPBESRZSA-N. The full InChI is InChI=1S/C19H25F3N2O3S/c1-26-15-9-12(19(20,21)22)10-16(28-2)17(15)18(25)23-13-11-27-8-5-14(13)24-6-3-4-7-24/h9-10,13-14H,3-8,11H2,1-2H3,(H,23,25)/t13-,14-/m0/s1.
What are the key properties of 2-methoxy-6-methylsulfanyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide?
2-methoxy-6-methylsulfanyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 418.48 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-methylsulfanyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 53339569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).