(3R)-4-hydroxy-4-methyl-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-3-(trifluoromethyl)pentan-1-one

C22H20F6N4O3 — CID 158621720

IUPAC(3R)-4-hydroxy-4-methyl-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-3-(trifluoromethyl)pentan-1-one
SMILESCn1cc(-c2nc(C(=O)C[C@H](C(C)(C)O)C(F)(F)F)cc(-c3ccc(OC(F)(F)F)cc3)n2)cn1
InChIInChI=1S/C22H20F6N4O3/c1-20(2,34)18(21(23,24)25)9-17(33)16-8-15(30-19(31-16)13-10-29-32(3)11-13)12-4-6-14(7-5-12)35-22(26,27)28/h4-8,10-11,18,34H,9H2,1-3H3/t18-/m1/s1
InChIKeyHYBUWZVRIGTVLV-GOSISDBHSA-N
MW502.42 g/mol
LogP4.96
Rot. Bonds7

About (3R)-4-hydroxy-4-methyl-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-3-(trifluoromethyl)pentan-1-one

(3R)-4-hydroxy-4-methyl-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-3-(trifluoromethyl)pentan-1-one (PubChem CID 158621720) has the molecular formula C22H20F6N4O3 and a molecular weight of 502.42 g/mol. Its IUPAC name is (3R)-4-hydroxy-4-methyl-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-3-(trifluoromethyl)pentan-1-one.

Molecular Properties

Compound Name(3R)-4-hydroxy-4-methyl-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-3-(trifluoromethyl)pentan-1-one
PubChem CID158621720
Molecular FormulaC22H20F6N4O3
Molecular Weight502.42 g/mol
Exact Mass502.14
IUPAC Name(3R)-4-hydroxy-4-methyl-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-3-(trifluoromethyl)pentan-1-one
SMILESCn1cc(-c2nc(C(=O)C[C@H](C(C)(C)O)C(F)(F)F)cc(-c3ccc(OC(F)(F)F)cc3)n2)cn1
InChIInChI=1S/C22H20F6N4O3/c1-20(2,34)18(21(23,24)25)9-17(33)16-8-15(30-19(31-16)13-10-29-32(3)11-13)12-4-6-14(7-5-12)35-22(26,27)28/h4-8,10-11,18,34H,9H2,1-3H3/t18-/m1/s1
InChIKeyHYBUWZVRIGTVLV-GOSISDBHSA-N
XLogP4.96
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 142597449
N-[(2R)-1-fluoro-3-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 138634429
3-(hydroxymethyl)-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-4-pyridin-3-ylbutan-1-one
CID 161119259
N-[(1S,2R)-2-hydroxycyclobutyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 151730800
N-[1-(2-fluoro-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 175427739
N-(1-hydroxypropan-2-yl)-2-(2-methylpyrazol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 155099695
2-(1,3-dimethylpyrazol-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 138634239
methyl 2,6-bis[4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate
CID 134634051
2-(3-chloro-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 155090509
2-(3,5-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 142597541
2-(3,5-dichlorophenyl)-N-(1-hydroxypropan-2-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 155090481
1-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one
CID 67889873

Frequently Asked Questions

What is the IUPAC name of (3R)-4-hydroxy-4-methyl-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-3-(trifluoromethyl)pentan-1-one?
The IUPAC name of (3R)-4-hydroxy-4-methyl-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-3-(trifluoromethyl)pentan-1-one (CID 158621720) is (3R)-4-hydroxy-4-methyl-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-3-(trifluoromethyl)pentan-1-one.
What is the SMILES notation for (3R)-4-hydroxy-4-methyl-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-3-(trifluoromethyl)pentan-1-one?
The canonical SMILES for (3R)-4-hydroxy-4-methyl-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-3-(trifluoromethyl)pentan-1-one is Cn1cc(-c2nc(C(=O)C[C@H](C(C)(C)O)C(F)(F)F)cc(-c3ccc(OC(F)(F)F)cc3)n2)cn1.
What is the InChIKey of (3R)-4-hydroxy-4-methyl-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-3-(trifluoromethyl)pentan-1-one?
The InChIKey is HYBUWZVRIGTVLV-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20F6N4O3/c1-20(2,34)18(21(23,24)25)9-17(33)16-8-15(30-19(31-16)13-10-29-32(3)11-13)12-4-6-14(7-5-12)35-22(26,27)28/h4-8,10-11,18,34H,9H2,1-3H3/t18-/m1/s1.
What are the key properties of (3R)-4-hydroxy-4-methyl-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-3-(trifluoromethyl)pentan-1-one?
(3R)-4-hydroxy-4-methyl-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-3-(trifluoromethyl)pentan-1-one has a molecular weight of 502.42 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-hydroxy-4-methyl-1-[2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]-3-(trifluoromethyl)pentan-1-one is sourced from PubChem (CID 158621720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).