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

C26H26F2N2O3 — CID 118348909

IUPACN-[[4-(difluoromethoxy)phenyl]methyl]-1-[(3-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(OC(F)F)cc1)C1CCN(Cc2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C26H26F2N2O3/c27-26(28)33-23-11-9-19(10-12-23)16-29-25(31)21-13-14-30(18-21)17-20-5-4-8-24(15-20)32-22-6-2-1-3-7-22/h1-12,15,21,26H,13-14,16-18H2,(H,29,31)
InChIKeyNSOQTHKBIRIYIA-UHFFFAOYSA-N
MW452.50 g/mol
LogP5.22
Rot. Bonds9

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

N-[[4-(difluoromethoxy)phenyl]methyl]-1-[(3-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 118348909) has the molecular formula C26H26F2N2O3 and a molecular weight of 452.50 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methyl]-1-[(3-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)phenyl]methyl]-1-[(3-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID118348909
Molecular FormulaC26H26F2N2O3
Molecular Weight452.50 g/mol
Exact Mass452.19
IUPAC NameN-[[4-(difluoromethoxy)phenyl]methyl]-1-[(3-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(OC(F)F)cc1)C1CCN(Cc2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C26H26F2N2O3/c27-26(28)33-23-11-9-19(10-12-23)16-29-25(31)21-13-14-30(18-21)17-20-5-4-8-24(15-20)32-22-6-2-1-3-7-22/h1-12,15,21,26H,13-14,16-18H2,(H,29,31)
InChIKeyNSOQTHKBIRIYIA-UHFFFAOYSA-N
XLogP5.22
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-phenoxyphenyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
CID 118390520
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,4R)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-phenylpiperidin-3-ol
CID 162633867
N-[(4-methoxyphenyl)methyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 4551423
N,1-dibenzylpiperidine-3-carboxamide
CID 43918745
1-[(4-fluorophenyl)methyl]-N-[(3-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide
CID 45021320
1-[(3-methoxyphenyl)methyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917834
N-[[4-(difluoromethoxy)phenyl]methyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 25482613
1-[(4-methylphenyl)methyl]-N-[(3-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide
CID 53284738
1-[[4-(3-bromophenoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 122036328
N-[[3-(difluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
CID 119763033

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-1-[(3-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-1-[(3-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide (CID 118348909) is N-[[4-(difluoromethoxy)phenyl]methyl]-1-[(3-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]methyl]-1-[(3-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methyl]-1-[(3-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide is O=C(NCc1ccc(OC(F)F)cc1)C1CCN(Cc2cccc(Oc3ccccc3)c2)C1.
What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]methyl]-1-[(3-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is NSOQTHKBIRIYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O3/c27-26(28)33-23-11-9-19(10-12-23)16-29-25(31)21-13-14-30(18-21)17-20-5-4-8-24(15-20)32-22-6-2-1-3-7-22/h1-12,15,21,26H,13-14,16-18H2,(H,29,31).
What are the key properties of N-[[4-(difluoromethoxy)phenyl]methyl]-1-[(3-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide?
N-[[4-(difluoromethoxy)phenyl]methyl]-1-[(3-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 452.50 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)phenyl]methyl]-1-[(3-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118348909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).