2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

C21H22ClF3N6O3 — CID 11598510

IUPAC2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N2C[C@@H](O)[C@H](N3CCN(C(=O)c4ccc(Cl)cc4)CC3)C2)nc1C(F)(F)F
InChIInChI=1S/C21H22ClF3N6O3/c22-13-3-1-12(2-4-13)19(34)30-7-5-29(6-8-30)15-10-31(11-16(15)32)20-27-9-14(18(26)33)17(28-20)21(23,24)25/h1-4,9,15-16,32H,5-8,10-11H2,(H2,26,33)/t15-,16-/m1/s1
InChIKeyKEUSPWYSOGXLQO-HZPDHXFCSA-N
MW498.89 g/mol
LogP1.26
Rot. Bonds4

About 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 11598510) has the molecular formula C21H22ClF3N6O3 and a molecular weight of 498.89 g/mol. Its IUPAC name is 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID11598510
Molecular FormulaC21H22ClF3N6O3
Molecular Weight498.89 g/mol
Exact Mass498.14
IUPAC Name2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N2C[C@@H](O)[C@H](N3CCN(C(=O)c4ccc(Cl)cc4)CC3)C2)nc1C(F)(F)F
InChIInChI=1S/C21H22ClF3N6O3/c22-13-3-1-12(2-4-13)19(34)30-7-5-29(6-8-30)15-10-31(11-16(15)32)20-27-9-14(18(26)33)17(28-20)21(23,24)25/h1-4,9,15-16,32H,5-8,10-11H2,(H2,26,33)/t15-,16-/m1/s1
InChIKeyKEUSPWYSOGXLQO-HZPDHXFCSA-N
XLogP1.26
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.89
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 11598510) is 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is NC(=O)c1cnc(N2C[C@@H](O)[C@H](N3CCN(C(=O)c4ccc(Cl)cc4)CC3)C2)nc1C(F)(F)F.
What is the InChIKey of 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is KEUSPWYSOGXLQO-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H22ClF3N6O3/c22-13-3-1-12(2-4-13)19(34)30-7-5-29(6-8-30)15-10-31(11-16(15)32)20-27-9-14(18(26)33)17(28-20)21(23,24)25/h1-4,9,15-16,32H,5-8,10-11H2,(H2,26,33)/t15-,16-/m1/s1.
What are the key properties of 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 498.89 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 11598510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).