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

C21H24ClF3N6O2 — CID 58683584

IUPAC2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N2C[C@@H](O)[C@H](N3CCN(Cc4ccc(Cl)cc4)CC3)C2)nc1C(F)(F)F
InChIInChI=1S/C21H24ClF3N6O2/c22-14-3-1-13(2-4-14)10-29-5-7-30(8-6-29)16-11-31(12-17(16)32)20-27-9-15(19(26)33)18(28-20)21(23,24)25/h1-4,9,16-17,32H,5-8,10-12H2,(H2,26,33)/t16-,17-/m1/s1
InChIKeyUUUIUGMFZAULOY-IAGOWNOFSA-N
MW484.91 g/mol
LogP1.62
Rot. Bonds5

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

2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 58683584) has the molecular formula C21H24ClF3N6O2 and a molecular weight of 484.91 g/mol. Its IUPAC name is 2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID58683584
Molecular FormulaC21H24ClF3N6O2
Molecular Weight484.91 g/mol
Exact Mass484.16
IUPAC Name2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N2C[C@@H](O)[C@H](N3CCN(Cc4ccc(Cl)cc4)CC3)C2)nc1C(F)(F)F
InChIInChI=1S/C21H24ClF3N6O2/c22-14-3-1-13(2-4-14)10-29-5-7-30(8-6-29)16-11-31(12-17(16)32)20-27-9-15(19(26)33)18(28-20)21(23,24)25/h1-4,9,16-17,32H,5-8,10-12H2,(H2,26,33)/t16-,17-/m1/s1
InChIKeyUUUIUGMFZAULOY-IAGOWNOFSA-N
XLogP1.62
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.91
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-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

Related Compounds

4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-pyrimidin-2-ylpyrrolidin-3-ol
CID 66968326
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-ol
CID 66968405
(3R,4R)-1-[4-(4-chloroanilino)pyrimidin-2-yl]-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidin-3-ol
CID 58451027
(3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(7-chloroquinoxalin-2-yl)pyrrolidin-3-ol
CID 58451135
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(7-chloroquinoxalin-2-yl)pyrrolidin-3-ol
CID 66968484
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[7-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol
CID 66968560
(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluoronaphthalen-1-yl)pyrrolidin-3-ol
CID 58451033
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluoronaphthalen-1-yl)pyrrolidin-3-ol
CID 66968562
1-(1H-benzimidazol-2-yl)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidin-3-ol
CID 66968497
(2-amino-4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
CID 86645327
(3R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
CID 25098388
6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-4-methylpyridine-3-carboxamide
CID 136545594

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 58683584) is 2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is NC(=O)c1cnc(N2C[C@@H](O)[C@H](N3CCN(Cc4ccc(Cl)cc4)CC3)C2)nc1C(F)(F)F.
What is the InChIKey of 2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is UUUIUGMFZAULOY-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H24ClF3N6O2/c22-14-3-1-13(2-4-14)10-29-5-7-30(8-6-29)16-11-31(12-17(16)32)20-27-9-15(19(26)33)18(28-20)21(23,24)25/h1-4,9,16-17,32H,5-8,10-12H2,(H2,26,33)/t16-,17-/m1/s1.
What are the key properties of 2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 484.91 g/mol, XLogP of 1.62, 5 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-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 58683584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).