(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone

C20H21ClF3N5O2 — CID 11633894

IUPAC(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN([C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2O)CC1
InChIInChI=1S/C20H21ClF3N5O2/c21-14-3-1-13(2-4-14)18(31)28-9-7-27(8-10-28)15-11-29(12-16(15)30)19-25-6-5-17(26-19)20(22,23)24/h1-6,15-16,30H,7-12H2/t15-,16-/m1/s1
InChIKeyVIERAMNKAVNBCH-HZPDHXFCSA-N
MW455.87 g/mol
LogP2.16
Rot. Bonds3

About (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone

(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone (PubChem CID 11633894) has the molecular formula C20H21ClF3N5O2 and a molecular weight of 455.87 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
PubChem CID11633894
Molecular FormulaC20H21ClF3N5O2
Molecular Weight455.87 g/mol
Exact Mass455.13
IUPAC Name(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN([C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2O)CC1
InChIInChI=1S/C20H21ClF3N5O2/c21-14-3-1-13(2-4-14)18(31)28-9-7-27(8-10-28)15-11-29(12-16(15)30)19-25-6-5-17(26-19)20(22,23)24/h1-6,15-16,30H,7-12H2/t15-,16-/m1/s1
InChIKeyVIERAMNKAVNBCH-HZPDHXFCSA-N
XLogP2.16
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.87
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone (CID 11633894) is (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCN([C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2O)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone?
The InChIKey is VIERAMNKAVNBCH-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H21ClF3N5O2/c21-14-3-1-13(2-4-14)18(31)28-9-7-27(8-10-28)15-11-29(12-16(15)30)19-25-6-5-17(26-19)20(22,23)24/h1-6,15-16,30H,7-12H2/t15-,16-/m1/s1.
What are the key properties of (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone?
(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone has a molecular weight of 455.87 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 11633894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).