ethyl 2-[[4-[(3-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate

C26H28FN3O2 — CID 89474547

IUPACethyl 2-[[4-[(3-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CN2CCN(C(c3ccccc3)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C26H28FN3O2/c1-2-32-26(31)22-11-12-28-24(18-22)19-29-13-15-30(16-14-29)25(20-7-4-3-5-8-20)21-9-6-10-23(27)17-21/h3-12,17-18,25H,2,13-16,19H2,1H3
InChIKeyROJKARRTSFJECY-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.30
Rot. Bonds7

About ethyl 2-[[4-[(3-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate

ethyl 2-[[4-[(3-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate (PubChem CID 89474547) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is ethyl 2-[[4-[(3-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[(3-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate
PubChem CID89474547
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC Nameethyl 2-[[4-[(3-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CN2CCN(C(c3ccccc3)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C26H28FN3O2/c1-2-32-26(31)22-11-12-28-24(18-22)19-29-13-15-30(16-14-29)25(20-7-4-3-5-8-20)21-9-6-10-23(27)17-21/h3-12,17-18,25H,2,13-16,19H2,1H3
InChIKeyROJKARRTSFJECY-UHFFFAOYSA-N
XLogP4.30
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[4-[(3,5-difluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate
CID 89474717
2-[(4-benzhydryl-1,4-diazepan-1-yl)methyl]pyridine-4-carboxylic acid
CID 89474862
2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid
CID 89474863
ethyl 2-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]methyl]pyridine-4-carboxylate
CID 89476003
6-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-3-carboxylic acid
CID 89474500
2-[4,7-bis(carboxymethyl)-10-[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175046881
ethyl 2-(fluoromethyl)pyridine-4-carboxylate
CID 75530092
ethyl 2-[[2-[1-[(4-ethoxycarbonyl-2-pyridinyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine-4-carboxylate
CID 102228605
ethyl 2-[[1-[2-(dimethylamino)ethyl]-9-fluoro-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]methyl]pyridine-4-carboxylate
CID 139401168
methyl 2-(pyrrolidin-1-ylmethyl)pyridine-4-carboxylate
CID 15123252
ethyl 2-(4-benzhydrylpiperazin-1-yl)-3-oxobutanoate
CID 175095148
[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-methylcarbamic acid
CID 67242524

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(3-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[[4-[(3-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate (CID 89474547) is ethyl 2-[[4-[(3-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[(3-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[[4-[(3-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(CN2CCN(C(c3ccccc3)c3cccc(F)c3)CC2)c1.
What is the InChIKey of ethyl 2-[[4-[(3-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate?
The InChIKey is ROJKARRTSFJECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2/c1-2-32-26(31)22-11-12-28-24(18-22)19-29-13-15-30(16-14-29)25(20-7-4-3-5-8-20)21-9-6-10-23(27)17-21/h3-12,17-18,25H,2,13-16,19H2,1H3.
What are the key properties of ethyl 2-[[4-[(3-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate?
ethyl 2-[[4-[(3-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(3-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 89474547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).