ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate

C26H27FN4O3 — CID 160729155

IUPACethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)Nc3ccccc3F)CC2)nc1
InChIInChI=1S/C26H27FN4O3/c1-2-34-24(32)19-17-28-23(29-18-19)16-26(20-8-4-3-5-9-20)12-14-31(15-13-26)25(33)30-22-11-7-6-10-21(22)27/h3-11,17-18H,2,12-16H2,1H3,(H,30,33)
InChIKeyPZJOQPMSZTZFPE-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.60
Rot. Bonds6

About ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate

ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate (PubChem CID 160729155) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate
PubChem CID160729155
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Nameethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)Nc3ccccc3F)CC2)nc1
InChIInChI=1S/C26H27FN4O3/c1-2-34-24(32)19-17-28-23(29-18-19)16-26(20-8-4-3-5-9-20)12-14-31(15-13-26)25(33)30-22-11-7-6-10-21(22)27/h3-11,17-18H,2,12-16H2,1H3,(H,30,33)
InChIKeyPZJOQPMSZTZFPE-UHFFFAOYSA-N
XLogP4.60
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 10321901
CID 10321901
CID 44561163
CID 44561163
CID 10071935
CID 10071935
CID 44561130
CID 44561130
CID 1572935
CID 1572935
CID 44561128
CID 44561128
CID 44561129
CID 44561129
CID 44561161
CID 44561161
CID 44561162
CID 44561162
CID 44561514
CID 44561514
CID 44561515
CID 44561515
CID 44561516
CID 44561516

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate (CID 160729155) is ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)Nc3ccccc3F)CC2)nc1.
What is the InChIKey of ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate?
The InChIKey is PZJOQPMSZTZFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-2-34-24(32)19-17-28-23(29-18-19)16-26(20-8-4-3-5-9-20)12-14-31(15-13-26)25(33)30-22-11-7-6-10-21(22)27/h3-11,17-18H,2,12-16H2,1H3,(H,30,33).
What are the key properties of ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate?
ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate has a molecular weight of 462.53 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]methyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 160729155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).