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

C19H22F6N2O2S — CID 87369227

IUPAC2-methylsulfanyl-N-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
SMILESCSc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@H]1COCC[C@H]1N1CCCC1
InChIInChI=1S/C19H22F6N2O2S/c1-30-15-9-11(18(20,21)22)8-12(19(23,24)25)16(15)17(28)26-13-10-29-7-4-14(13)27-5-2-3-6-27/h8-9,13-14H,2-7,10H2,1H3,(H,26,28)/t13-,14+/m0/s1
InChIKeyWOPQJHDAGPOSAD-UONOGXRCSA-N
MW456.45 g/mol
LogP4.43
Rot. Bonds4

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

2-methylsulfanyl-N-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide (PubChem CID 87369227) has the molecular formula C19H22F6N2O2S and a molecular weight of 456.45 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
PubChem CID87369227
Molecular FormulaC19H22F6N2O2S
Molecular Weight456.45 g/mol
Exact Mass456.13
IUPAC Name2-methylsulfanyl-N-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
SMILESCSc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@H]1COCC[C@H]1N1CCCC1
InChIInChI=1S/C19H22F6N2O2S/c1-30-15-9-11(18(20,21)22)8-12(19(23,24)25)16(15)17(28)26-13-10-29-7-4-14(13)27-5-2-3-6-27/h8-9,13-14H,2-7,10H2,1H3,(H,26,28)/t13-,14+/m0/s1
InChIKeyWOPQJHDAGPOSAD-UONOGXRCSA-N
XLogP4.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide?
The IUPAC name of 2-methylsulfanyl-N-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide (CID 87369227) is 2-methylsulfanyl-N-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide.
What is the SMILES notation for 2-methylsulfanyl-N-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide?
The canonical SMILES for 2-methylsulfanyl-N-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide is CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@H]1COCC[C@H]1N1CCCC1.
What is the InChIKey of 2-methylsulfanyl-N-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide?
The InChIKey is WOPQJHDAGPOSAD-UONOGXRCSA-N. The full InChI is InChI=1S/C19H22F6N2O2S/c1-30-15-9-11(18(20,21)22)8-12(19(23,24)25)16(15)17(28)26-13-10-29-7-4-14(13)27-5-2-3-6-27/h8-9,13-14H,2-7,10H2,1H3,(H,26,28)/t13-,14+/m0/s1.
What are the key properties of 2-methylsulfanyl-N-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide?
2-methylsulfanyl-N-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide has a molecular weight of 456.45 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 87369227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).