(2R)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone

C33H31F4N5O4 — CID 58429170

IUPAC(2R)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone
SMILESO=C(Cc1ccc(N2CCN(C(=O)[C@H](O)c3ccccc3)CC2)nc1)c1oc(N2CCC(c3cccc(F)c3)C2)nc1C(F)(F)F
InChIInChI=1S/C33H31F4N5O4/c34-25-8-4-7-23(18-25)24-11-12-42(20-24)32-39-30(33(35,36)37)29(46-32)26(43)17-21-9-10-27(38-19-21)40-13-15-41(16-14-40)31(45)28(44)22-5-2-1-3-6-22/h1-10,18-19,24,28,44H,11-17,20H2/t24?,28-/m1/s1
InChIKeyRKILZSFAJYQXTL-ITCMONMYSA-N
MW637.63 g/mol
LogP5.03
Rot. Bonds8

About (2R)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone

(2R)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone (PubChem CID 58429170) has the molecular formula C33H31F4N5O4 and a molecular weight of 637.63 g/mol. Its IUPAC name is (2R)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name(2R)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone
PubChem CID58429170
Molecular FormulaC33H31F4N5O4
Molecular Weight637.63 g/mol
Exact Mass637.23
IUPAC Name(2R)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone
SMILESO=C(Cc1ccc(N2CCN(C(=O)[C@H](O)c3ccccc3)CC2)nc1)c1oc(N2CCC(c3cccc(F)c3)C2)nc1C(F)(F)F
InChIInChI=1S/C33H31F4N5O4/c34-25-8-4-7-23(18-25)24-11-12-42(20-24)32-39-30(33(35,36)37)29(46-32)26(43)17-21-9-10-27(38-19-21)40-13-15-41(16-14-40)31(45)28(44)22-5-2-1-3-6-22/h1-10,18-19,24,28,44H,11-17,20H2/t24?,28-/m1/s1
InChIKeyRKILZSFAJYQXTL-ITCMONMYSA-N
XLogP5.03
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.63
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone with MolForge

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Launch Full Analysis

Related Compounds

[2-[(2-Fluorophenyl)-hydroxymethyl]-5-methyl-1,3-oxazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 134806407
N-[6-[4-[(2R)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]pyridin-3-yl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46207542
N-[6-[4-[(2R)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]pyridin-3-yl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46207784
N-[6-[4-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]pyridin-3-yl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46207904
2-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]pyridin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 46208041
2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-[(2R)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]pyridin-3-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46208176
2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-[(2R)-2-cyclohexyl-2-hydroxyacetyl]piperazin-1-yl]pyridin-3-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46208177
3-[[1-[5-[[2-(4-Phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]pyridin-2-yl]piperidin-4-yl]oxymethyl]benzoic acid
CID 46208313
N-[6-[4-[2-(2-hydroxyphenyl)acetyl]piperazin-1-yl]pyridin-3-yl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46208441
N-[6-(4-hydroxy-4-phenylpiperidin-1-yl)pyridin-3-yl]-2-(piperidin-1-yl)-4-(trifluoromethyl)oxazole-5-carboxamide
CID 46208786
N-[6-(4-hydroxy-4-phenylpiperidin-1-yl)pyridin-3-yl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46208788
N-[6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]pyridin-3-yl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46209012

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone?
The IUPAC name of (2R)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone (CID 58429170) is (2R)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone.
What is the SMILES notation for (2R)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone?
The canonical SMILES for (2R)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone is O=C(Cc1ccc(N2CCN(C(=O)[C@H](O)c3ccccc3)CC2)nc1)c1oc(N2CCC(c3cccc(F)c3)C2)nc1C(F)(F)F.
What is the InChIKey of (2R)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone?
The InChIKey is RKILZSFAJYQXTL-ITCMONMYSA-N. The full InChI is InChI=1S/C33H31F4N5O4/c34-25-8-4-7-23(18-25)24-11-12-42(20-24)32-39-30(33(35,36)37)29(46-32)26(43)17-21-9-10-27(38-19-21)40-13-15-41(16-14-40)31(45)28(44)22-5-2-1-3-6-22/h1-10,18-19,24,28,44H,11-17,20H2/t24?,28-/m1/s1.
What are the key properties of (2R)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone?
(2R)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone has a molecular weight of 637.63 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[5-[2-[2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 58429170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).