4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid

C11H12F3N3O2 — CID 142476037

IUPAC4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1(C(F)F)CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C11H12F3N3O2/c12-7-5-15-10(16-6-7)17-3-1-11(2-4-17,8(13)14)9(18)19/h5-6,8H,1-4H2,(H,18,19)
InChIKeyNMDZMMAYDPANRO-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.55
Rot. Bonds3

About 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid

4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid (PubChem CID 142476037) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid
PubChem CID142476037
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC Name4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1(C(F)F)CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C11H12F3N3O2/c12-7-5-15-10(16-6-7)17-3-1-11(2-4-17,8(13)14)9(18)19/h5-6,8H,1-4H2,(H,18,19)
InChIKeyNMDZMMAYDPANRO-UHFFFAOYSA-N
XLogP1.55
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Pyrimidin-2-yl)piperidine-4-carboxylic acid
CID 2767267
1-(5-Bromopyrimidin-2-yl)piperidine-4-carboxylic acid
CID 2761041
1-(Pyrimidin-4-yl)piperidine-4-carboxylic acid hydrochloride
CID 67239180
1-(5-Fluoropyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylic acid
CID 56879120
2-(Cyclopentylmethyl)-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742472
8-(5-Fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742584
1-(Pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22721856
1-[2-(Trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 43829379
2-[1-(5-Fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid
CID 57962475
1-(5-Fluoropyrimidin-2-yl)piperidine-3-carboxylic acid
CID 60137804
1-(5-Fluoropyrimidin-2-yl)piperidine-4-carboxylic acid
CID 60137806
(1-(5-Fluoropyrimidin-2-yl)piperidin-4-yl)methanol
CID 60137814

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid (CID 142476037) is 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid is O=C(O)C1(C(F)F)CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid?
The InChIKey is NMDZMMAYDPANRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2/c12-7-5-15-10(16-6-7)17-3-1-11(2-4-17,8(13)14)9(18)19/h5-6,8H,1-4H2,(H,18,19).
What are the key properties of 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid?
4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid has a molecular weight of 275.23 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 142476037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).