N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-N-(pyridin-4-ylmethyl)benzamide

C31H31FN2O5 — CID 42166196

IUPACN-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-N-(pyridin-4-ylmethyl)benzamide
SMILESCOc1cc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c2)cc(OC)c1OC
InChIInChI=1S/C31H31FN2O5/c1-36-28-18-25(19-29(37-2)30(28)38-3)31(35)34(20-23-11-14-33-15-12-23)21-24-5-4-6-27(17-24)39-16-13-22-7-9-26(32)10-8-22/h4-12,14-15,17-19H,13,16,20-21H2,1-3H3
InChIKeyLCXIDQXRSKGKFQ-UHFFFAOYSA-N
MW530.60 g/mol
LogP5.71
Rot. Bonds12

About N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-N-(pyridin-4-ylmethyl)benzamide

N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 42166196) has the molecular formula C31H31FN2O5 and a molecular weight of 530.60 g/mol. Its IUPAC name is N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-N-(pyridin-4-ylmethyl)benzamide
PubChem CID42166196
Molecular FormulaC31H31FN2O5
Molecular Weight530.60 g/mol
Exact Mass530.22
IUPAC NameN-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-N-(pyridin-4-ylmethyl)benzamide
SMILESCOc1cc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c2)cc(OC)c1OC
InChIInChI=1S/C31H31FN2O5/c1-36-28-18-25(19-29(37-2)30(28)38-3)31(35)34(20-23-11-14-33-15-12-23)21-24-5-4-6-27(17-24)39-16-13-22-7-9-26(32)10-8-22/h4-12,14-15,17-19H,13,16,20-21H2,1-3H3
InChIKeyLCXIDQXRSKGKFQ-UHFFFAOYSA-N
XLogP5.71
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-N-(pyridin-4-ylmethyl)benzamide with MolForge

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Related Compounds

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CID 3037617
Immunophilins ligand V-10367
CID 9873530
1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 4-phenyl-1-(3-pyridin-3-yl-propyl)-butyl ester
CID 20725894
Fkb-001
CID 446414
Ketone, 4-(2-pyridyl)piperazinyl 3,4,5-trimethoxyphenyl
CID 28761
1-({3-[2-(2,4-Dichlorophenyl)ethoxy]-4,5-dimethoxyphenyl}carbonyl)-4-(pyridin-4-ylmethyl)piperazine
CID 11785872
1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 1-(3-phenyl-propyl)-4-pyridin-2-yl-butyl ester
CID 9960384
1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 4-phenyl-1-(2-pyridin-3-yl-ethyl)-butyl ester
CID 20707827
3,4,5-trimethoxy-N-3-pyridylbenzamide
CID 678080
4-(Propan-2-yloxy)-N-(pyridin-2-YL)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 16015944
(3Z)-3-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6,7-dimethoxy-1H-isochromen-4-one bromide
CID 168283546
2,4,5-trimethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 837993

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-N-(pyridin-4-ylmethyl)benzamide (CID 42166196) is N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-N-(pyridin-4-ylmethyl)benzamide is COc1cc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c2)cc(OC)c1OC.
What is the InChIKey of N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is LCXIDQXRSKGKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN2O5/c1-36-28-18-25(19-29(37-2)30(28)38-3)31(35)34(20-23-11-14-33-15-12-23)21-24-5-4-6-27(17-24)39-16-13-22-7-9-26(32)10-8-22/h4-12,14-15,17-19H,13,16,20-21H2,1-3H3.
What are the key properties of N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-N-(pyridin-4-ylmethyl)benzamide?
N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 530.60 g/mol, XLogP of 5.71, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 42166196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).