2-[5-[(2S)-pyrrolidin-2-yl]oxolan-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;hydrochloride

C19H27ClF3N5O2 — CID 146218643

IUPAC2-[5-[(2S)-pyrrolidin-2-yl]oxolan-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(CC1CCC([C@@H]2CCCN2)O1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H26F3N5O2.ClH/c20-19(21,22)13-11-24-18(25-12-13)27-8-6-26(7-9-27)17(28)10-14-3-4-16(29-14)15-2-1-5-23-15;/h11-12,14-16,23H,1-10H2;1H/t14?,15-,16?;/m0./s1
InChIKeyYCZSBFGUIFRXLR-ZXDOJCRSSA-N
MW449.91 g/mol
LogP2.26
Rot. Bonds4

About 2-[5-[(2S)-pyrrolidin-2-yl]oxolan-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;hydrochloride

2-[5-[(2S)-pyrrolidin-2-yl]oxolan-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;hydrochloride (PubChem CID 146218643) has the molecular formula C19H27ClF3N5O2 and a molecular weight of 449.91 g/mol. Its IUPAC name is 2-[5-[(2S)-pyrrolidin-2-yl]oxolan-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-[5-[(2S)-pyrrolidin-2-yl]oxolan-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;hydrochloride
PubChem CID146218643
Molecular FormulaC19H27ClF3N5O2
Molecular Weight449.91 g/mol
Exact Mass449.18
IUPAC Name2-[5-[(2S)-pyrrolidin-2-yl]oxolan-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(CC1CCC([C@@H]2CCCN2)O1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H26F3N5O2.ClH/c20-19(21,22)13-11-24-18(25-12-13)27-8-6-26(7-9-27)17(28)10-14-3-4-16(29-14)15-2-1-5-23-15;/h11-12,14-16,23H,1-10H2;1H/t14?,15-,16?;/m0./s1
InChIKeyYCZSBFGUIFRXLR-ZXDOJCRSSA-N
XLogP2.26
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-4-[[(2R,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methoxy]-1H-pyridazin-6-one
CID 161459219
3-[(2R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 167229562
3-(propan-2-ylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one;hydrochloride
CID 171493025
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 171778967
5-[[(2S,5S)-5-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)diazinan-3-one
CID 154826239
4-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219376
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 129105303
2-[5-(azidomethyl)oxolan-2-yl]-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 146219381
5-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-4-(trifluoromethyl)diazinan-3-one
CID 154826266
5-[[(2R,5S)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-4-(trifluoromethyl)diazinan-3-one
CID 154826267
4-[(2S)-2-[(2R,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-methyl-1H-pyridazin-6-one
CID 159054760
1-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-(oxolan-2-yl)ethanone
CID 170221716

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2S)-pyrrolidin-2-yl]oxolan-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-[5-[(2S)-pyrrolidin-2-yl]oxolan-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;hydrochloride (CID 146218643) is 2-[5-[(2S)-pyrrolidin-2-yl]oxolan-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-[5-[(2S)-pyrrolidin-2-yl]oxolan-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-[5-[(2S)-pyrrolidin-2-yl]oxolan-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;hydrochloride is Cl.O=C(CC1CCC([C@@H]2CCCN2)O1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-[5-[(2S)-pyrrolidin-2-yl]oxolan-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is YCZSBFGUIFRXLR-ZXDOJCRSSA-N. The full InChI is InChI=1S/C19H26F3N5O2.ClH/c20-19(21,22)13-11-24-18(25-12-13)27-8-6-26(7-9-27)17(28)10-14-3-4-16(29-14)15-2-1-5-23-15;/h11-12,14-16,23H,1-10H2;1H/t14?,15-,16?;/m0./s1.
What are the key properties of 2-[5-[(2S)-pyrrolidin-2-yl]oxolan-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;hydrochloride?
2-[5-[(2S)-pyrrolidin-2-yl]oxolan-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 449.91 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2S)-pyrrolidin-2-yl]oxolan-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 146218643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).