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

C21H24F6N2O2 — CID 90290997

IUPAC2-cyclopropyl-N-[(3S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
SMILESO=C(N[C@@H]1COCCC1N1CCCC1)c1c(C2CC2)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C21H24F6N2O2/c22-20(23,24)13-9-14(12-3-4-12)18(15(10-13)21(25,26)27)19(30)28-16-11-31-8-5-17(16)29-6-1-2-7-29/h9-10,12,16-17H,1-8,11H2,(H,28,30)/t16-,17?/m1/s1
InChIKeyJXHKGXLQMUCFQA-TZHYSIJRSA-N
MW450.42 g/mol
LogP4.58
Rot. Bonds4

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

2-cyclopropyl-N-[(3S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide (PubChem CID 90290997) has the molecular formula C21H24F6N2O2 and a molecular weight of 450.42 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(3S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[(3S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
PubChem CID90290997
Molecular FormulaC21H24F6N2O2
Molecular Weight450.42 g/mol
Exact Mass450.17
IUPAC Name2-cyclopropyl-N-[(3S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
SMILESO=C(N[C@@H]1COCCC1N1CCCC1)c1c(C2CC2)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C21H24F6N2O2/c22-20(23,24)13-9-14(12-3-4-12)18(15(10-13)21(25,26)27)19(30)28-16-11-31-8-5-17(16)29-6-1-2-7-29/h9-10,12,16-17H,1-8,11H2,(H,28,30)/t16-,17?/m1/s1
InChIKeyJXHKGXLQMUCFQA-TZHYSIJRSA-N
XLogP4.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
CID 53339572
bis(2-cyclopropyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide);2-methyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
CID 87377616
2-cyclopropyl-6-methoxy-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
CID 53339900
2-methylsulfanyl-N-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
CID 87369227
2,6-dimethyl-N-[(4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
CID 162560705
2-ethyl-6-methyl-N-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
CID 67359855
2-cyclopropyl-N-[4-(4-oxopiperidin-1-yl)oxan-3-yl]-4-(trifluoromethyl)benzamide
CID 77445013
2-methoxy-6-methylsulfanyl-N-[(4R)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
CID 90290964
2-methoxy-6-methylsulfanyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
CID 53339569
2-methyl-N-[(1S,2R)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide
CID 58062892
2-cyclopropyl-6-methoxy-N-[(1R,2S)-2-pyrrolidin-1-ylcyclopentyl]-4-(trifluoromethyl)benzamide
CID 51001234
2-methylsulfanyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide
CID 154462356

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(3S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide?
The IUPAC name of 2-cyclopropyl-N-[(3S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide (CID 90290997) is 2-cyclopropyl-N-[(3S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide.
What is the SMILES notation for 2-cyclopropyl-N-[(3S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide?
The canonical SMILES for 2-cyclopropyl-N-[(3S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide is O=C(N[C@@H]1COCCC1N1CCCC1)c1c(C2CC2)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-cyclopropyl-N-[(3S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide?
The InChIKey is JXHKGXLQMUCFQA-TZHYSIJRSA-N. The full InChI is InChI=1S/C21H24F6N2O2/c22-20(23,24)13-9-14(12-3-4-12)18(15(10-13)21(25,26)27)19(30)28-16-11-31-8-5-17(16)29-6-1-2-7-29/h9-10,12,16-17H,1-8,11H2,(H,28,30)/t16-,17?/m1/s1.
What are the key properties of 2-cyclopropyl-N-[(3S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide?
2-cyclopropyl-N-[(3S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide has a molecular weight of 450.42 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(3S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 90290997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).