ethyl 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate

C13H16F3N3O2 — CID 135382591

IUPACethyl 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(C(F)F)CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C13H16F3N3O2/c1-2-21-11(20)13(10(15)16)3-5-19(6-4-13)12-17-7-9(14)8-18-12/h7-8,10H,2-6H2,1H3
InChIKeyHKGICEMFXAJUDS-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.03
Rot. Bonds4

About ethyl 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate

ethyl 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate (PubChem CID 135382591) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is ethyl 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate
PubChem CID135382591
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Nameethyl 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(C(F)F)CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C13H16F3N3O2/c1-2-21-11(20)13(10(15)16)3-5-19(6-4-13)12-17-7-9(14)8-18-12/h7-8,10H,2-6H2,1H3
InChIKeyHKGICEMFXAJUDS-UHFFFAOYSA-N
XLogP2.03
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-4-carboxylate
CID 50953683
8-(5-Fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742584
3-(5-Methylpyrimidin-2-yl)-11-propan-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118744745
Ethyl 4-(4-(5-fluoro-2-pyrimidinyl)piperazin-1-yl)butanoate
CID 15729889
1-(5-Fluoropyrimidin-2-yl)piperidine-4-carboxylic acid
CID 60137806
Acetic acid;[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl] 2,2,2-trifluoroacetate
CID 66881242
Ethyl 1-(5-bromopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate
CID 66976947
1-(5-Fluoro-2-pyrimidinyl)-4-piperidinecarbaldehyde
CID 86638747
[2-[1-(5-Fluoropyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate
CID 87189347
[2-(4-Ethoxycarbonyl-4-fluoropiperidin-1-yl)pyrimidin-5-yl]boronic acid
CID 89924179
Ethyl 4-fluoro-1-(5-hydroxypyrimidin-2-yl)piperidine-4-carboxylate
CID 90046862
Ethyl 4-fluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 90047631

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate (CID 135382591) is ethyl 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate is CCOC(=O)C1(C(F)F)CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of ethyl 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate?
The InChIKey is HKGICEMFXAJUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-2-21-11(20)13(10(15)16)3-5-19(6-4-13)12-17-7-9(14)8-18-12/h7-8,10H,2-6H2,1H3.
What are the key properties of ethyl 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate?
ethyl 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate has a molecular weight of 303.28 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 135382591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).