(2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-6-methylpyrimidin-2-yl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride

C20H21ClF4N4O2 — CID 72549286

IUPAC(2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-6-methylpyrimidin-2-yl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
SMILESCc1cc(-c2cc(OC(F)(F)F)ccc2F)nc([C@H]2CC[C@@]3(CCN(C)C3=O)N2)n1.Cl
InChIInChI=1S/C20H20F4N4O2.ClH/c1-11-9-16(13-10-12(3-4-14(13)21)30-20(22,23)24)26-17(25-11)15-5-6-19(27-15)7-8-28(2)18(19)29;/h3-4,9-10,15,27H,5-8H2,1-2H3;1H/t15-,19+;/m1./s1
InChIKeyHPVZCQPUYOTYKM-WSCVZUBPSA-N
MW460.86 g/mol
LogP3.94
Rot. Bonds3

About (2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-6-methylpyrimidin-2-yl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride

(2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-6-methylpyrimidin-2-yl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride (PubChem CID 72549286) has the molecular formula C20H21ClF4N4O2 and a molecular weight of 460.86 g/mol. Its IUPAC name is (2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-6-methylpyrimidin-2-yl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride.

Molecular Properties

Compound Name(2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-6-methylpyrimidin-2-yl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
PubChem CID72549286
Molecular FormulaC20H21ClF4N4O2
Molecular Weight460.86 g/mol
Exact Mass460.13
IUPAC Name(2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-6-methylpyrimidin-2-yl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
SMILESCc1cc(-c2cc(OC(F)(F)F)ccc2F)nc([C@H]2CC[C@@]3(CCN(C)C3=O)N2)n1.Cl
InChIInChI=1S/C20H20F4N4O2.ClH/c1-11-9-16(13-10-12(3-4-14(13)21)30-20(22,23)24)26-17(25-11)15-5-6-19(27-15)7-8-28(2)18(19)29;/h3-4,9-10,15,27H,5-8H2,1-2H3;1H/t15-,19+;/m1./s1
InChIKeyHPVZCQPUYOTYKM-WSCVZUBPSA-N
XLogP3.94
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.86
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118294024
(2R,5R)-7-methyl-2-[3-[3-(trifluoromethoxy)phenyl]phenyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 90017031
(2R,5S)-2-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118293817
(2R,5S)-2-[4-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-6-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 118293869
2-[2-methyl-6-[(2S,5S)-7-methyl-6-oxo-1,7-diazaspiro[4.4]nonan-2-yl]-4-pyridinyl]-4-(trifluoromethyl)benzamide
CID 118293997
(2R,5S)-2-[4-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 71586633
(2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)pyrimidin-2-yl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride
CID 72548576
(2R,5S)-7-methyl-2-[5-propan-2-yloxy-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 162544756
tert-butyl N-[(3R)-3-[3-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]prop-2-ynyl]-1-methyl-2-oxopyrrolidin-3-yl]carbamate
CID 90015138
(2R,5S)-2-[4-(3-ethoxyphenyl)-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118293879
(2S,5R)-2-[3-(3,5-difluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 90016940
(2S,5S)-7-methyl-2-[3-(4-methylthiophen-3-yl)phenyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 90016770

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-6-methylpyrimidin-2-yl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride?
The IUPAC name of (2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-6-methylpyrimidin-2-yl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride (CID 72549286) is (2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-6-methylpyrimidin-2-yl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride.
What is the SMILES notation for (2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-6-methylpyrimidin-2-yl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride?
The canonical SMILES for (2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-6-methylpyrimidin-2-yl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride is Cc1cc(-c2cc(OC(F)(F)F)ccc2F)nc([C@H]2CC[C@@]3(CCN(C)C3=O)N2)n1.Cl.
What is the InChIKey of (2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-6-methylpyrimidin-2-yl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride?
The InChIKey is HPVZCQPUYOTYKM-WSCVZUBPSA-N. The full InChI is InChI=1S/C20H20F4N4O2.ClH/c1-11-9-16(13-10-12(3-4-14(13)21)30-20(22,23)24)26-17(25-11)15-5-6-19(27-15)7-8-28(2)18(19)29;/h3-4,9-10,15,27H,5-8H2,1-2H3;1H/t15-,19+;/m1./s1.
What are the key properties of (2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-6-methylpyrimidin-2-yl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride?
(2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-6-methylpyrimidin-2-yl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride has a molecular weight of 460.86 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-6-methylpyrimidin-2-yl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride is sourced from PubChem (CID 72549286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).