(3R,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-(2-fluoro-4-methylphenyl)piperidine-1-carboxylic acid

C25H29ClFN3O3 — CID 123903127

IUPAC(3R,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-(2-fluoro-4-methylphenyl)piperidine-1-carboxylic acid
SMILESCc1ccc([C@@H]2CCN(C(=O)O)C[C@@H]2C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c(F)c1
InChIInChI=1S/C25H29ClFN3O3/c1-16-3-6-20(22(27)13-16)19-7-8-30(25(32)33)15-21(19)24(31)29-11-9-28(10-12-29)23-14-18(26)5-4-17(23)2/h3-6,13-14,19,21H,7-12,15H2,1-2H3,(H,32,33)/t19-,21-/m0/s1
InChIKeyVSCSCJQEAKSGQQ-FPOVZHCZSA-N
MW473.98 g/mol
LogP4.53
Rot. Bonds3

About (3R,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-(2-fluoro-4-methylphenyl)piperidine-1-carboxylic acid

(3R,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-(2-fluoro-4-methylphenyl)piperidine-1-carboxylic acid (PubChem CID 123903127) has the molecular formula C25H29ClFN3O3 and a molecular weight of 473.98 g/mol. Its IUPAC name is (3R,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-(2-fluoro-4-methylphenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-(2-fluoro-4-methylphenyl)piperidine-1-carboxylic acid
PubChem CID123903127
Molecular FormulaC25H29ClFN3O3
Molecular Weight473.98 g/mol
Exact Mass473.19
IUPAC Name(3R,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-(2-fluoro-4-methylphenyl)piperidine-1-carboxylic acid
SMILESCc1ccc([C@@H]2CCN(C(=O)O)C[C@@H]2C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c(F)c1
InChIInChI=1S/C25H29ClFN3O3/c1-16-3-6-20(22(27)13-16)19-7-8-30(25(32)33)15-21(19)24(31)29-11-9-28(10-12-29)23-14-18(26)5-4-17(23)2/h3-6,13-14,19,21H,7-12,15H2,1-2H3,(H,32,33)/t19-,21-/m0/s1
InChIKeyVSCSCJQEAKSGQQ-FPOVZHCZSA-N
XLogP4.53
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-(2-fluoro-4-methylphenyl)piperidine-1-carboxylic acid with MolForge

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Related Compounds

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-propan-2-ylsulfonylpiperidin-3-yl]methanone
CID 25187576
(3S,4S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpiperidine-1-carboxylic acid
CID 123443778
(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 68747417
[(3S,4R)-1-(3-chlorophenyl)sulfonyl-4-phenylpiperidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 68795171
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-4-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone
CID 25188392
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanone;hydrochloride
CID 68729570
[(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 59666152
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 99817362
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 11934624
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 11934625
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(2R)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 159187569

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-(2-fluoro-4-methylphenyl)piperidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-(2-fluoro-4-methylphenyl)piperidine-1-carboxylic acid (CID 123903127) is (3R,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-(2-fluoro-4-methylphenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-(2-fluoro-4-methylphenyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-(2-fluoro-4-methylphenyl)piperidine-1-carboxylic acid is Cc1ccc([C@@H]2CCN(C(=O)O)C[C@@H]2C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c(F)c1.
What is the InChIKey of (3R,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-(2-fluoro-4-methylphenyl)piperidine-1-carboxylic acid?
The InChIKey is VSCSCJQEAKSGQQ-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H29ClFN3O3/c1-16-3-6-20(22(27)13-16)19-7-8-30(25(32)33)15-21(19)24(31)29-11-9-28(10-12-29)23-14-18(26)5-4-17(23)2/h3-6,13-14,19,21H,7-12,15H2,1-2H3,(H,32,33)/t19-,21-/m0/s1.
What are the key properties of (3R,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-(2-fluoro-4-methylphenyl)piperidine-1-carboxylic acid?
(3R,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-(2-fluoro-4-methylphenyl)piperidine-1-carboxylic acid has a molecular weight of 473.98 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-(2-fluoro-4-methylphenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 123903127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).