(2S)-2-[5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidine-1-carboxylic acid

C20H26F3N5O4 — CID 146219726

IUPAC(2S)-2-[5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(CC1CCC([C@@H]2CCCN2C(=O)O)O1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H26F3N5O4/c21-20(22,23)13-11-24-18(25-12-13)27-8-6-26(7-9-27)17(29)10-14-3-4-16(32-14)15-2-1-5-28(15)19(30)31/h11-12,14-16H,1-10H2,(H,30,31)/t14?,15-,16?/m0/s1
InChIKeyWOXXBARHVSKEIE-PCKAHOCUSA-N
MW457.45 g/mol
LogP2.22
Rot. Bonds4

About (2S)-2-[5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidine-1-carboxylic acid

(2S)-2-[5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 146219726) has the molecular formula C20H26F3N5O4 and a molecular weight of 457.45 g/mol. Its IUPAC name is (2S)-2-[5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidine-1-carboxylic acid
PubChem CID146219726
Molecular FormulaC20H26F3N5O4
Molecular Weight457.45 g/mol
Exact Mass457.19
IUPAC Name(2S)-2-[5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(CC1CCC([C@@H]2CCCN2C(=O)O)O1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H26F3N5O4/c21-20(22,23)13-11-24-18(25-12-13)27-8-6-26(7-9-27)17(29)10-14-3-4-16(32-14)15-2-1-5-28(15)19(30)31/h11-12,14-16H,1-10H2,(H,30,31)/t14?,15-,16?/m0/s1
InChIKeyWOXXBARHVSKEIE-PCKAHOCUSA-N
XLogP2.22
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidine-1-carboxylic acid (CID 146219726) is (2S)-2-[5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidine-1-carboxylic acid is O=C(CC1CCC([C@@H]2CCCN2C(=O)O)O1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (2S)-2-[5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is WOXXBARHVSKEIE-PCKAHOCUSA-N. The full InChI is InChI=1S/C20H26F3N5O4/c21-20(22,23)13-11-24-18(25-12-13)27-8-6-26(7-9-27)17(29)10-14-3-4-16(32-14)15-2-1-5-28(15)19(30)31/h11-12,14-16H,1-10H2,(H,30,31)/t14?,15-,16?/m0/s1.
What are the key properties of (2S)-2-[5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidine-1-carboxylic acid?
(2S)-2-[5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 457.45 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 146219726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).