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

C16H21F3N4O3 — CID 122064016

IUPAC(3S,4S)-1-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2cc(N3CCCC(CO)C3)ncn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H21F3N4O3/c17-16(18,19)12-7-23(6-11(12)15(25)26)14-4-13(20-9-21-14)22-3-1-2-10(5-22)8-24/h4,9-12,24H,1-3,5-8H2,(H,25,26)/t10?,11-,12-/m1/s1
InChIKeyDHQRDGIZAIXTIT-PQDIPPBSSA-N
MW374.36 g/mol
LogP1.38
Rot. Bonds4

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

(3S,4S)-1-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122064016) has the molecular formula C16H21F3N4O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is (3S,4S)-1-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122064016
Molecular FormulaC16H21F3N4O3
Molecular Weight374.36 g/mol
Exact Mass374.16
IUPAC Name(3S,4S)-1-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2cc(N3CCCC(CO)C3)ncn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H21F3N4O3/c17-16(18,19)12-7-23(6-11(12)15(25)26)14-4-13(20-9-21-14)22-3-1-2-10(5-22)8-24/h4,9-12,24H,1-3,5-8H2,(H,25,26)/t10?,11-,12-/m1/s1
InChIKeyDHQRDGIZAIXTIT-PQDIPPBSSA-N
XLogP1.38
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 ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122064016) is (3S,4S)-1-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2cc(N3CCCC(CO)C3)ncn2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DHQRDGIZAIXTIT-PQDIPPBSSA-N. The full InChI is InChI=1S/C16H21F3N4O3/c17-16(18,19)12-7-23(6-11(12)15(25)26)14-4-13(20-9-21-14)22-3-1-2-10(5-22)8-24/h4,9-12,24H,1-3,5-8H2,(H,25,26)/t10?,11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 374.36 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122064016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).