N-ethyl-2-[4-[(3R)-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]propanamide

C23H27F3N2O2 — CID 86764801

IUPACN-ethyl-2-[4-[(3R)-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]propanamide
SMILESCCNC(=O)C(C)c1ccc(O[C@@H]2CCN(c3cc(C(F)(F)F)ccc3C)C2)cc1
InChIInChI=1S/C23H27F3N2O2/c1-4-27-22(29)16(3)17-6-9-19(10-7-17)30-20-11-12-28(14-20)21-13-18(23(24,25)26)8-5-15(21)2/h5-10,13,16,20H,4,11-12,14H2,1-3H3,(H,27,29)/t16?,20-/m1/s1
InChIKeyDCXHFDGQULURLG-OTOKDRCRSA-N
MW420.48 g/mol
LogP4.91
Rot. Bonds6

About N-ethyl-2-[4-[(3R)-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]propanamide

N-ethyl-2-[4-[(3R)-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]propanamide (PubChem CID 86764801) has the molecular formula C23H27F3N2O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is N-ethyl-2-[4-[(3R)-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]propanamide.

Molecular Properties

Compound NameN-ethyl-2-[4-[(3R)-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]propanamide
PubChem CID86764801
Molecular FormulaC23H27F3N2O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC NameN-ethyl-2-[4-[(3R)-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]propanamide
SMILESCCNC(=O)C(C)c1ccc(O[C@@H]2CCN(c3cc(C(F)(F)F)ccc3C)C2)cc1
InChIInChI=1S/C23H27F3N2O2/c1-4-27-22(29)16(3)17-6-9-19(10-7-17)30-20-11-12-28(14-20)21-13-18(23(24,25)26)8-5-15(21)2/h5-10,13,16,20H,4,11-12,14H2,1-3H3,(H,27,29)/t16?,20-/m1/s1
InChIKeyDCXHFDGQULURLG-OTOKDRCRSA-N
XLogP4.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-[(3R)-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]propanamide?
The IUPAC name of N-ethyl-2-[4-[(3R)-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]propanamide (CID 86764801) is N-ethyl-2-[4-[(3R)-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]propanamide.
What is the SMILES notation for N-ethyl-2-[4-[(3R)-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]propanamide?
The canonical SMILES for N-ethyl-2-[4-[(3R)-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]propanamide is CCNC(=O)C(C)c1ccc(O[C@@H]2CCN(c3cc(C(F)(F)F)ccc3C)C2)cc1.
What is the InChIKey of N-ethyl-2-[4-[(3R)-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]propanamide?
The InChIKey is DCXHFDGQULURLG-OTOKDRCRSA-N. The full InChI is InChI=1S/C23H27F3N2O2/c1-4-27-22(29)16(3)17-6-9-19(10-7-17)30-20-11-12-28(14-20)21-13-18(23(24,25)26)8-5-15(21)2/h5-10,13,16,20H,4,11-12,14H2,1-3H3,(H,27,29)/t16?,20-/m1/s1.
What are the key properties of N-ethyl-2-[4-[(3R)-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]propanamide?
N-ethyl-2-[4-[(3R)-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]propanamide has a molecular weight of 420.48 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-[(3R)-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]propanamide is sourced from PubChem (CID 86764801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).