(4R)-4-[4-[(3R)-1-[2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one

C24H29F3N4O3 — CID 160680715

IUPAC(4R)-4-[4-[(3R)-1-[2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
SMILESCC(=O)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCOC(C(F)(F)F)C4)n3)C2)cc1
InChIInChI=1S/C24H29F3N4O3/c1-16(13-17(2)32)18-3-5-19(6-4-18)34-20-8-10-30(14-20)22-7-9-28-23(29-22)31-11-12-33-21(15-31)24(25,26)27/h3-7,9,16,20-21H,8,10-15H2,1-2H3/t16-,20-,21?/m1/s1
InChIKeyROCJFONIXCJEQD-KDWTUPFUSA-N
MW478.52 g/mol
LogP3.98
Rot. Bonds7

About (4R)-4-[4-[(3R)-1-[2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one

(4R)-4-[4-[(3R)-1-[2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one (PubChem CID 160680715) has the molecular formula C24H29F3N4O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is (4R)-4-[4-[(3R)-1-[2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[4-[(3R)-1-[2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
PubChem CID160680715
Molecular FormulaC24H29F3N4O3
Molecular Weight478.52 g/mol
Exact Mass478.22
IUPAC Name(4R)-4-[4-[(3R)-1-[2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
SMILESCC(=O)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCOC(C(F)(F)F)C4)n3)C2)cc1
InChIInChI=1S/C24H29F3N4O3/c1-16(13-17(2)32)18-3-5-19(6-4-18)34-20-8-10-30(14-20)22-7-9-28-23(29-22)31-11-12-33-21(15-31)24(25,26)27/h3-7,9,16,20-21H,8,10-15H2,1-2H3/t16-,20-,21?/m1/s1
InChIKeyROCJFONIXCJEQD-KDWTUPFUSA-N
XLogP3.98
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-4-[4-[(3R)-1-[2-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 153063570
(4R)-4-[4-[(3R)-1-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158709776
(4R)-4-[4-[(3R)-1-[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 160606281
(4R)-4-[4-[(3R)-1-(5-ethoxypyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158443898
(4R)-4-[4-[(3R)-1-[6-(3-methylmorpholin-4-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 148982316
(4R)-4-[4-[(3R)-1-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158568488
(4R)-4-[4-[1-[5-(2-cyclopropylethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 149470737
(4R)-4-[4-[1-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 162170036
(4R)-4-[4-[1-(2-propoxypyrimidin-4-yl)azetidin-3-yl]oxyphenyl]pentan-2-one
CID 148584743
(4R)-4-[4-[(3R)-1-[3-fluoro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158351597
(4R)-4-[4-[(3R)-1-[5-chloro-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 159407633
(4R)-4-[4-[(3R)-1-[3-chloro-2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 157461994

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[(3R)-1-[2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The IUPAC name of (4R)-4-[4-[(3R)-1-[2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one (CID 160680715) is (4R)-4-[4-[(3R)-1-[2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one.
What is the SMILES notation for (4R)-4-[4-[(3R)-1-[2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The canonical SMILES for (4R)-4-[4-[(3R)-1-[2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one is CC(=O)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCOC(C(F)(F)F)C4)n3)C2)cc1.
What is the InChIKey of (4R)-4-[4-[(3R)-1-[2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The InChIKey is ROCJFONIXCJEQD-KDWTUPFUSA-N. The full InChI is InChI=1S/C24H29F3N4O3/c1-16(13-17(2)32)18-3-5-19(6-4-18)34-20-8-10-30(14-20)22-7-9-28-23(29-22)31-11-12-33-21(15-31)24(25,26)27/h3-7,9,16,20-21H,8,10-15H2,1-2H3/t16-,20-,21?/m1/s1.
What are the key properties of (4R)-4-[4-[(3R)-1-[2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
(4R)-4-[4-[(3R)-1-[2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one has a molecular weight of 478.52 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-[(3R)-1-[2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one is sourced from PubChem (CID 160680715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).