1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid

C16H21F3N4O3 — CID 138051625

IUPAC1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(c2cc(N3CCCC3CO)ncn2)CC1
InChIInChI=1S/C16H21F3N4O3/c17-16(18,19)15(14(25)26)3-6-22(7-4-15)12-8-13(21-10-20-12)23-5-1-2-11(23)9-24/h8,10-11,24H,1-7,9H2,(H,25,26)
InChIKeyQVRQDQIWHLXTES-UHFFFAOYSA-N
MW374.36 g/mol
LogP1.67
Rot. Bonds4

About 1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid

1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid (PubChem CID 138051625) has the molecular formula C16H21F3N4O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is 1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid
PubChem CID138051625
Molecular FormulaC16H21F3N4O3
Molecular Weight374.36 g/mol
Exact Mass374.16
IUPAC Name1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(c2cc(N3CCCC3CO)ncn2)CC1
InChIInChI=1S/C16H21F3N4O3/c17-16(18,19)15(14(25)26)3-6-22(7-4-15)12-8-13(21-10-20-12)23-5-1-2-11(23)9-24/h8,10-11,24H,1-7,9H2,(H,25,26)
InChIKeyQVRQDQIWHLXTES-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

[1-[6-[4-[2-(Dimethylamino)ethyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 72144597
[1-[6-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 53600497
(3S,4S)-1-[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063752
(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
[(2S,4S)-4-fluoro-1-(6-piperidin-1-ylpyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 128979595
[1-[6-[3-Methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133431422
[1-[6-[[1-(2,2,2-Trifluoroethyl)piperidin-4-yl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133486679
1-[6-[2-(Hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 154842193

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid (CID 138051625) is 1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(c2cc(N3CCCC3CO)ncn2)CC1.
What is the InChIKey of 1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid?
The InChIKey is QVRQDQIWHLXTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O3/c17-16(18,19)15(14(25)26)3-6-22(7-4-15)12-8-13(21-10-20-12)23-5-1-2-11(23)9-24/h8,10-11,24H,1-7,9H2,(H,25,26).
What are the key properties of 1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid?
1-[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidine-4-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)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 138051625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).