(4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone

C21H23ClF3N5O2 — CID 58683592

IUPAC(4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
SMILESCc1cc(C(F)(F)F)nc(N2C[C@H](O)[C@@H](N3CCN(C(=O)c4ccc(Cl)cc4)CC3)C2)n1
InChIInChI=1S/C21H23ClF3N5O2/c1-13-10-18(21(23,24)25)27-20(26-13)30-11-16(17(31)12-30)28-6-8-29(9-7-28)19(32)14-2-4-15(22)5-3-14/h2-5,10,16-17,31H,6-9,11-12H2,1H3/t16-,17-/m0/s1
InChIKeyVPMTWAOCPASVGJ-IRXDYDNUSA-N
MW469.90 g/mol
LogP2.46
Rot. Bonds3

About (4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone

(4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone (PubChem CID 58683592) has the molecular formula C21H23ClF3N5O2 and a molecular weight of 469.90 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
PubChem CID58683592
Molecular FormulaC21H23ClF3N5O2
Molecular Weight469.90 g/mol
Exact Mass469.15
IUPAC Name(4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
SMILESCc1cc(C(F)(F)F)nc(N2C[C@H](O)[C@@H](N3CCN(C(=O)c4ccc(Cl)cc4)CC3)C2)n1
InChIInChI=1S/C21H23ClF3N5O2/c1-13-10-18(21(23,24)25)27-20(26-13)30-11-16(17(31)12-30)28-6-8-29(9-7-28)19(32)14-2-4-15(22)5-3-14/h2-5,10,16-17,31H,6-9,11-12H2,1H3/t16-,17-/m0/s1
InChIKeyVPMTWAOCPASVGJ-IRXDYDNUSA-N
XLogP2.46
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58451078
methyl 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate
CID 58451142
4-(5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
CID 71054618
(4-chlorophenyl)-[4-[1-(4-chlorophenyl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone
CID 66968652
[4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate
CID 87722501
[(3S,4S)-4-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl] 2,2,2-trifluoroacetate
CID 87722500
(4-chlorophenyl)-[4-[(3R,4R)-1-[5-(4-chlorophenyl)pyrimidin-2-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58451050
[4-(hydroxymethyl)phenyl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 72852959
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-ol
CID 66968405
4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]quinazoline-2-carboxylic acid
CID 11705706
4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]quinazoline-2-carboxylic acid
CID 67500490
(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-(2-phenylquinazolin-4-yl)pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58451026

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone (CID 58683592) is (4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone is Cc1cc(C(F)(F)F)nc(N2C[C@H](O)[C@@H](N3CCN(C(=O)c4ccc(Cl)cc4)CC3)C2)n1.
What is the InChIKey of (4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone?
The InChIKey is VPMTWAOCPASVGJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H23ClF3N5O2/c1-13-10-18(21(23,24)25)27-20(26-13)30-11-16(17(31)12-30)28-6-8-29(9-7-28)19(32)14-2-4-15(22)5-3-14/h2-5,10,16-17,31H,6-9,11-12H2,1H3/t16-,17-/m0/s1.
What are the key properties of (4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone?
(4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone has a molecular weight of 469.90 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 58683592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).