N-[(1S,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide

C24H29F3N2O4 — CID 67302576

IUPACN-[(1S,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCOc1ccc([C@H](O)[C@@H](CN2CCCC2)NC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1C
InChIInChI=1S/C24H29F3N2O4/c1-16-13-18(7-10-21(16)32-2)23(31)20(15-29-11-3-4-12-29)28-22(30)14-17-5-8-19(9-6-17)33-24(25,26)27/h5-10,13,20,23,31H,3-4,11-12,14-15H2,1-2H3,(H,28,30)/t20-,23+/m1/s1
InChIKeyOWITUIVWKZNEOJ-OFNKIYASSA-N
MW466.50 g/mol
LogP3.76
Rot. Bonds9

About N-[(1S,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide

N-[(1S,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 67302576) has the molecular formula C24H29F3N2O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is N-[(1S,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID67302576
Molecular FormulaC24H29F3N2O4
Molecular Weight466.50 g/mol
Exact Mass466.21
IUPAC NameN-[(1S,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCOc1ccc([C@H](O)[C@@H](CN2CCCC2)NC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1C
InChIInChI=1S/C24H29F3N2O4/c1-16-13-18(7-10-21(16)32-2)23(31)20(15-29-11-3-4-12-29)28-22(30)14-17-5-8-19(9-6-17)33-24(25,26)27/h5-10,13,20,23,31H,3-4,11-12,14-15H2,1-2H3,(H,28,30)/t20-,23+/m1/s1
InChIKeyOWITUIVWKZNEOJ-OFNKIYASSA-N
XLogP3.76
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[(1S,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide (CID 67302576) is N-[(1S,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[(1S,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[(1S,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide is COc1ccc([C@H](O)[C@@H](CN2CCCC2)NC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1C.
What is the InChIKey of N-[(1S,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is OWITUIVWKZNEOJ-OFNKIYASSA-N. The full InChI is InChI=1S/C24H29F3N2O4/c1-16-13-18(7-10-21(16)32-2)23(31)20(15-29-11-3-4-12-29)28-22(30)14-17-5-8-19(9-6-17)33-24(25,26)27/h5-10,13,20,23,31H,3-4,11-12,14-15H2,1-2H3,(H,28,30)/t20-,23+/m1/s1.
What are the key properties of N-[(1S,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
N-[(1S,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 466.50 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 67302576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).