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

C19H22F6N2O2 — CID 53339572

IUPAC2-methyl-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
SMILESCc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@@H]1COCC[C@H]1N1CCCC1
InChIInChI=1S/C19H22F6N2O2/c1-11-8-12(18(20,21)22)9-13(19(23,24)25)16(11)17(28)26-14-10-29-7-4-15(14)27-5-2-3-6-27/h8-9,14-15H,2-7,10H2,1H3,(H,26,28)/t14-,15-/m1/s1
InChIKeyQXIDDGCVCWJZHP-HUUCEWRRSA-N
MW424.39 g/mol
LogP4.02
Rot. Bonds3

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

2-methyl-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide (PubChem CID 53339572) has the molecular formula C19H22F6N2O2 and a molecular weight of 424.39 g/mol. Its IUPAC name is 2-methyl-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-methyl-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
PubChem CID53339572
Molecular FormulaC19H22F6N2O2
Molecular Weight424.39 g/mol
Exact Mass424.16
IUPAC Name2-methyl-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
SMILESCc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@@H]1COCC[C@H]1N1CCCC1
InChIInChI=1S/C19H22F6N2O2/c1-11-8-12(18(20,21)22)9-13(19(23,24)25)16(11)17(28)26-14-10-29-7-4-15(14)27-5-2-3-6-27/h8-9,14-15H,2-7,10H2,1H3,(H,26,28)/t14-,15-/m1/s1
InChIKeyQXIDDGCVCWJZHP-HUUCEWRRSA-N
XLogP4.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 44353447
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CID 1105927
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CID 2201629
CID 2201629
CID 11163458
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CID 11187156
CID 11187156
CID 44480181
CID 44480181
CID 3126370
CID 3126370
CID 57527964
CID 57527964
CID 44442563
CID 44442563
CID 51163258
CID 51163258
CID 53310759
CID 53310759
CID 53339568
CID 53339568

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide?
The IUPAC name of 2-methyl-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide (CID 53339572) is 2-methyl-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide.
What is the SMILES notation for 2-methyl-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide?
The canonical SMILES for 2-methyl-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide is Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@@H]1COCC[C@H]1N1CCCC1.
What is the InChIKey of 2-methyl-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide?
The InChIKey is QXIDDGCVCWJZHP-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H22F6N2O2/c1-11-8-12(18(20,21)22)9-13(19(23,24)25)16(11)17(28)26-14-10-29-7-4-15(14)27-5-2-3-6-27/h8-9,14-15H,2-7,10H2,1H3,(H,26,28)/t14-,15-/m1/s1.
What are the key properties of 2-methyl-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide?
2-methyl-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide has a molecular weight of 424.39 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 53339572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).