1-[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H21F3N4O3 — CID 154842193

IUPAC1-[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(c2cc(N3CCCCC3CO)ncn2)C1
InChIInChI=1S/C16H21F3N4O3/c17-16(18,19)15(14(25)26)4-6-22(9-15)12-7-13(21-10-20-12)23-5-2-1-3-11(23)8-24/h7,10-11,24H,1-6,8-9H2,(H,25,26)
InChIKeyAMQZLWQLIUENKK-UHFFFAOYSA-N
MW374.36 g/mol
LogP1.67
Rot. Bonds4

About 1-[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 154842193) has the molecular formula C16H21F3N4O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is 1-[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID154842193
Molecular FormulaC16H21F3N4O3
Molecular Weight374.36 g/mol
Exact Mass374.16
IUPAC Name1-[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(c2cc(N3CCCCC3CO)ncn2)C1
InChIInChI=1S/C16H21F3N4O3/c17-16(18,19)15(14(25)26)4-6-22(9-15)12-7-13(21-10-20-12)23-5-2-1-3-11(23)8-24/h7,10-11,24H,1-6,8-9H2,(H,25,26)
InChIKeyAMQZLWQLIUENKK-UHFFFAOYSA-N
XLogP1.67
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-1-[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063752
(3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063791
(3S,4S)-1-(2-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063792
(3S,4S)-1-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064016
(3S,4S)-1-(6-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064017
(3S,4S)-1-(6-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064024
(3S,4S)-1-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064084
(3S,4S)-1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064085
1-[6-[2-(Hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid
CID 138051625
8-[6-(Dimethylamino)-4-pyrimidinyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56916999
(3R)-8-[6-(dimethylamino)pyrimidin-4-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95897576
(3S)-8-[6-(dimethylamino)pyrimidin-4-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95897577

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 154842193) is 1-[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(c2cc(N3CCCCC3CO)ncn2)C1.
What is the InChIKey of 1-[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is AMQZLWQLIUENKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O3/c17-16(18,19)15(14(25)26)4-6-22(9-15)12-7-13(21-10-20-12)23-5-2-1-3-11(23)8-24/h7,10-11,24H,1-6,8-9H2,(H,25,26).
What are the key properties of 1-[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 374.36 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 154842193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).