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

C21H27F3N2O3 — CID 53339900

IUPAC2-cyclopropyl-6-methoxy-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(C2CC2)c1C(=O)N[C@H]1COCC[C@@H]1N1CCCC1
InChIInChI=1S/C21H27F3N2O3/c1-28-18-11-14(21(22,23)24)10-15(13-4-5-13)19(18)20(27)25-16-12-29-9-6-17(16)26-7-2-3-8-26/h10-11,13,16-17H,2-9,12H2,1H3,(H,25,27)/t16-,17-/m0/s1
InChIKeyVKFGWFYVUMXYFB-IRXDYDNUSA-N
MW412.45 g/mol
LogP3.57
Rot. Bonds5

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

2-cyclopropyl-6-methoxy-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide (PubChem CID 53339900) has the molecular formula C21H27F3N2O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-cyclopropyl-6-methoxy-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-cyclopropyl-6-methoxy-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
PubChem CID53339900
Molecular FormulaC21H27F3N2O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Name2-cyclopropyl-6-methoxy-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C(F)(F)F)cc(C2CC2)c1C(=O)N[C@H]1COCC[C@@H]1N1CCCC1
InChIInChI=1S/C21H27F3N2O3/c1-28-18-11-14(21(22,23)24)10-15(13-4-5-13)19(18)20(27)25-16-12-29-9-6-17(16)26-7-2-3-8-26/h10-11,13,16-17H,2-9,12H2,1H3,(H,25,27)/t16-,17-/m0/s1
InChIKeyVKFGWFYVUMXYFB-IRXDYDNUSA-N
XLogP3.57
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-methoxy-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-cyclopropyl-6-methoxy-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide (CID 53339900) is 2-cyclopropyl-6-methoxy-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-cyclopropyl-6-methoxy-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-cyclopropyl-6-methoxy-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide is COc1cc(C(F)(F)F)cc(C2CC2)c1C(=O)N[C@H]1COCC[C@@H]1N1CCCC1.
What is the InChIKey of 2-cyclopropyl-6-methoxy-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is VKFGWFYVUMXYFB-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H27F3N2O3/c1-28-18-11-14(21(22,23)24)10-15(13-4-5-13)19(18)20(27)25-16-12-29-9-6-17(16)26-7-2-3-8-26/h10-11,13,16-17H,2-9,12H2,1H3,(H,25,27)/t16-,17-/m0/s1.
What are the key properties of 2-cyclopropyl-6-methoxy-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide?
2-cyclopropyl-6-methoxy-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 412.45 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-methoxy-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 53339900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).