(3S,4S)-1-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H21F3N4O2 — CID 122064084

IUPAC(3S,4S)-1-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC1CCCN(c2cc(N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)ncn2)C1
InChIInChI=1S/C16H21F3N4O2/c1-10-3-2-4-22(6-10)13-5-14(21-9-20-13)23-7-11(15(24)25)12(8-23)16(17,18)19/h5,9-12H,2-4,6-8H2,1H3,(H,24,25)/t10?,11-,12-/m1/s1
InChIKeyXJDXYVNVBWSORI-PQDIPPBSSA-N
MW358.36 g/mol
LogP2.41
Rot. Bonds3

About (3S,4S)-1-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122064084) has the molecular formula C16H21F3N4O2 and a molecular weight of 358.36 g/mol. Its IUPAC name is (3S,4S)-1-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122064084
Molecular FormulaC16H21F3N4O2
Molecular Weight358.36 g/mol
Exact Mass358.16
IUPAC Name(3S,4S)-1-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC1CCCN(c2cc(N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)ncn2)C1
InChIInChI=1S/C16H21F3N4O2/c1-10-3-2-4-22(6-10)13-5-14(21-9-20-13)23-7-11(15(24)25)12(8-23)16(17,18)19/h5,9-12H,2-4,6-8H2,1H3,(H,24,25)/t10?,11-,12-/m1/s1
InChIKeyXJDXYVNVBWSORI-PQDIPPBSSA-N
XLogP2.41
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122064084) is (3S,4S)-1-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC1CCCN(c2cc(N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)ncn2)C1.
What is the InChIKey of (3S,4S)-1-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XJDXYVNVBWSORI-PQDIPPBSSA-N. The full InChI is InChI=1S/C16H21F3N4O2/c1-10-3-2-4-22(6-10)13-5-14(21-9-20-13)23-7-11(15(24)25)12(8-23)16(17,18)19/h5,9-12H,2-4,6-8H2,1H3,(H,24,25)/t10?,11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 358.36 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122064084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).