ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate

C25H25F2N5O3 — CID 118016671

IUPACethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(=O)Nc3c(F)cccc3F)CC2)nc1
InChIInChI=1S/C25H25F2N5O3/c1-2-35-22(33)17-15-28-23(29-16-17)31-25(18-7-4-3-5-8-18)11-13-32(14-12-25)24(34)30-21-19(26)9-6-10-20(21)27/h3-10,15-16H,2,11-14H2,1H3,(H,30,34)(H,28,29,31)
InChIKeyFSABBWCHLBUWHW-UHFFFAOYSA-N
MW481.50 g/mol
LogP4.57
Rot. Bonds6

About ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate

ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate (PubChem CID 118016671) has the molecular formula C25H25F2N5O3 and a molecular weight of 481.50 g/mol. Its IUPAC name is ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
PubChem CID118016671
Molecular FormulaC25H25F2N5O3
Molecular Weight481.50 g/mol
Exact Mass481.19
IUPAC Nameethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(=O)Nc3c(F)cccc3F)CC2)nc1
InChIInChI=1S/C25H25F2N5O3/c1-2-35-22(33)17-15-28-23(29-16-17)31-25(18-7-4-3-5-8-18)11-13-32(14-12-25)24(34)30-21-19(26)9-6-10-20(21)27/h3-10,15-16H,2,11-14H2,1H3,(H,30,34)(H,28,29,31)
InChIKeyFSABBWCHLBUWHW-UHFFFAOYSA-N
XLogP4.57
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate with MolForge

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Related Compounds

2-((4-Morpholin-4-ylphenyl)amino)-4-((2,3,6-trifluorobenzyl)amino)pyrimidine-5-carboxamide
CID 10321901
2-(4-Morpholin-4-ylanilino)-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide
CID 44561163
4-[(2,6-Difluorobenzyl)amino]-2-[(4-morpholin-4-ylphenyl)amino]pyrimidine-5-carboxamide
CID 10071935
4-[(2,5-Difluorobenzyl)amino]-2-[(4-morpholin-4-ylphenyl)amino]pyrimidine-5-carboxamide
CID 44561130
4-[(2,3-Difluorobenzyl)amino]-2-[(4-morpholin-4-ylphenyl)amino]pyrimidine-5-carboxamide
CID 44561128
4-[(2,4-Difluorobenzyl)amino]-2-[(4-morpholin-4-ylphenyl)amino]pyrimidine-5-carboxamide
CID 44561129
4-[(3,5-Difluorobenzyl)amino]-2-[(4-morpholin-4-ylphenyl)amino]pyrimidine-5-carboxamide
CID 44561161
2-(4-Morpholin-4-ylanilino)-4-[(2,3,5-trifluorophenyl)methylamino]pyrimidine-5-carboxamide
CID 44561162
2-(4-Morpholin-4-ylanilino)-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide;hydrochloride
CID 44561164
4-[(2-Fluorobenzyl)amino]-2-[(4-morpholin-4-ylphenyl)amino]pyrimidine-5-carboxamide
CID 44561514
4-[(3-Fluorobenzyl)amino]-2-[(4-morpholin-4-ylphenyl)amino]pyrimidine-5-carboxamide
CID 44561515
4-[(4-Fluorobenzyl)amino]-2-[(4-morpholin-4-ylphenyl)amino]pyrimidine-5-carboxamide
CID 44561516

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate (CID 118016671) is ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(=O)Nc3c(F)cccc3F)CC2)nc1.
What is the InChIKey of ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate?
The InChIKey is FSABBWCHLBUWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O3/c1-2-35-22(33)17-15-28-23(29-16-17)31-25(18-7-4-3-5-8-18)11-13-32(14-12-25)24(34)30-21-19(26)9-6-10-20(21)27/h3-10,15-16H,2,11-14H2,1H3,(H,30,34)(H,28,29,31).
What are the key properties of ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate?
ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate has a molecular weight of 481.50 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 118016671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).