1-[(3-phenoxyphenyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide

C26H25F3N2O3 — CID 118390520

IUPAC1-[(3-phenoxyphenyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)C1CCN(Cc2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C26H25F3N2O3/c27-26(28,29)34-23-11-9-19(10-12-23)16-30-25(32)21-13-14-31(18-21)17-20-5-4-8-24(15-20)33-22-6-2-1-3-7-22/h1-12,15,21H,13-14,16-18H2,(H,30,32)
InChIKeyTXMSWZKEBYWHQT-UHFFFAOYSA-N
MW470.49 g/mol
LogP5.52
Rot. Bonds8

About 1-[(3-phenoxyphenyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide

1-[(3-phenoxyphenyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 118390520) has the molecular formula C26H25F3N2O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is 1-[(3-phenoxyphenyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(3-phenoxyphenyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID118390520
Molecular FormulaC26H25F3N2O3
Molecular Weight470.49 g/mol
Exact Mass470.18
IUPAC Name1-[(3-phenoxyphenyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)C1CCN(Cc2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C26H25F3N2O3/c27-26(28,29)34-23-11-9-19(10-12-23)16-30-25(32)21-13-14-31(18-21)17-20-5-4-8-24(15-20)33-22-6-2-1-3-7-22/h1-12,15,21H,13-14,16-18H2,(H,30,32)
InChIKeyTXMSWZKEBYWHQT-UHFFFAOYSA-N
XLogP5.52
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(difluoromethoxy)phenyl]methyl]-1-[(3-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 118348909
N-[(3,4-difluorophenyl)methyl]-1-[(3-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 118348853
N-[[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]methyl]cyclopropanecarboxamide
CID 131895443
(3S)-1-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 97110435
N-[(4-methoxyphenyl)methyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 4551423
1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrrolidine-3-carboxylic acid
CID 119904247
(3R)-N-benzyl-5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
CID 93018118
1-benzyl-N-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 60563034
N,1-dibenzylpiperidine-3-carboxamide
CID 43918745
4-[[[(3R)-1-benzylpiperidine-3-carbonyl]amino]methyl]benzoic acid
CID 124703905
1-[(3-methoxyphenyl)methyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917834
1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]piperidine-4-carboxylic acid
CID 119907147

Frequently Asked Questions

What is the IUPAC name of 1-[(3-phenoxyphenyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-[(3-phenoxyphenyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide (CID 118390520) is 1-[(3-phenoxyphenyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(3-phenoxyphenyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(3-phenoxyphenyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide is O=C(NCc1ccc(OC(F)(F)F)cc1)C1CCN(Cc2cccc(Oc3ccccc3)c2)C1.
What is the InChIKey of 1-[(3-phenoxyphenyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is TXMSWZKEBYWHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O3/c27-26(28,29)34-23-11-9-19(10-12-23)16-30-25(32)21-13-14-31(18-21)17-20-5-4-8-24(15-20)33-22-6-2-1-3-7-22/h1-12,15,21H,13-14,16-18H2,(H,30,32).
What are the key properties of 1-[(3-phenoxyphenyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide?
1-[(3-phenoxyphenyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 470.49 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-phenoxyphenyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118390520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).