2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-[(2R)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C32H30ClF3N6O4 — CID 46208176

IUPAC2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-[(2R)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)[C@H](O)c3ccccc3)CC2)nc1)c1oc(N2CCC(c3cccc(Cl)c3)C2)nc1C(F)(F)F
InChIInChI=1S/C32H30ClF3N6O4/c33-23-8-4-7-21(17-23)22-11-12-42(19-22)31-39-28(32(34,35)36)27(46-31)29(44)38-24-9-10-25(37-18-24)40-13-15-41(16-14-40)30(45)26(43)20-5-2-1-3-6-20/h1-10,17-18,22,26,43H,11-16,19H2,(H,38,44)/t22?,26-/m1/s1
InChIKeyCUBWJXWHVJISML-ZWAGFTRDSA-N
MW655.08 g/mol
LogP5.37
Rot. Bonds7

About 2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-[(2R)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-[(2R)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46208176) has the molecular formula C32H30ClF3N6O4 and a molecular weight of 655.08 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-[(2R)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-[(2R)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID46208176
Molecular FormulaC32H30ClF3N6O4
Molecular Weight655.08 g/mol
Exact Mass654.20
IUPAC Name2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-[(2R)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)[C@H](O)c3ccccc3)CC2)nc1)c1oc(N2CCC(c3cccc(Cl)c3)C2)nc1C(F)(F)F
InChIInChI=1S/C32H30ClF3N6O4/c33-23-8-4-7-21(17-23)22-11-12-42(19-22)31-39-28(32(34,35)36)27(46-31)29(44)38-24-9-10-25(37-18-24)40-13-15-41(16-14-40)30(45)26(43)20-5-2-1-3-6-20/h1-10,17-18,22,26,43H,11-16,19H2,(H,38,44)/t22?,26-/m1/s1
InChIKeyCUBWJXWHVJISML-ZWAGFTRDSA-N
XLogP5.37
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.08
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-[(2R)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-[(2R)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of 2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-[(2R)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46208176) is 2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-[(2R)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-[(2R)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for 2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-[(2R)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)[C@H](O)c3ccccc3)CC2)nc1)c1oc(N2CCC(c3cccc(Cl)c3)C2)nc1C(F)(F)F.
What is the InChIKey of 2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-[(2R)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is CUBWJXWHVJISML-ZWAGFTRDSA-N. The full InChI is InChI=1S/C32H30ClF3N6O4/c33-23-8-4-7-21(17-23)22-11-12-42(19-22)31-39-28(32(34,35)36)27(46-31)29(44)38-24-9-10-25(37-18-24)40-13-15-41(16-14-40)30(45)26(43)20-5-2-1-3-6-20/h1-10,17-18,22,26,43H,11-16,19H2,(H,38,44)/t22?,26-/m1/s1.
What are the key properties of 2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-[(2R)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-[(2R)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 655.08 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-N-[6-[4-[(2R)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46208176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).