methyl 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3S)-4-fluoro-3-methylpiperazin-1-yl]benzoate

C25H29ClFN3O4 — CID 178109865

IUPACmethyl 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3S)-4-fluoro-3-methylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1cc(N2CCN(F)[C@@H](C)C2)ccc1NC(=O)[C@H](CC1CC1)Oc1ccc(Cl)cc1
InChIInChI=1S/C25H29ClFN3O4/c1-16-15-29(11-12-30(16)27)19-7-10-22(21(14-19)25(32)33-2)28-24(31)23(13-17-3-4-17)34-20-8-5-18(26)6-9-20/h5-10,14,16-17,23H,3-4,11-13,15H2,1-2H3,(H,28,31)/t16-,23-/m0/s1
InChIKeyJELMVRCZSLPXSP-HJPURHCSSA-N
MW489.98 g/mol
LogP4.71
Rot. Bonds8

About methyl 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3S)-4-fluoro-3-methylpiperazin-1-yl]benzoate

methyl 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3S)-4-fluoro-3-methylpiperazin-1-yl]benzoate (PubChem CID 178109865) has the molecular formula C25H29ClFN3O4 and a molecular weight of 489.98 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3S)-4-fluoro-3-methylpiperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3S)-4-fluoro-3-methylpiperazin-1-yl]benzoate
PubChem CID178109865
Molecular FormulaC25H29ClFN3O4
Molecular Weight489.98 g/mol
Exact Mass489.18
IUPAC Namemethyl 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3S)-4-fluoro-3-methylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1cc(N2CCN(F)[C@@H](C)C2)ccc1NC(=O)[C@H](CC1CC1)Oc1ccc(Cl)cc1
InChIInChI=1S/C25H29ClFN3O4/c1-16-15-29(11-12-30(16)27)19-7-10-22(21(14-19)25(32)33-2)28-24(31)23(13-17-3-4-17)34-20-8-5-18(26)6-9-20/h5-10,14,16-17,23H,3-4,11-13,15H2,1-2H3,(H,28,31)/t16-,23-/m0/s1
InChIKeyJELMVRCZSLPXSP-HJPURHCSSA-N
XLogP4.71
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 178109736
2-[[(2S)-2-(4-chlorophenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoic acid
CID 178109784
methyl 2-[[(2S)-2-(2,6-dimethylphenoxy)-4,4,4-trifluorobutanoyl]amino]-5-[(3S)-3-methylpiperazin-1-yl]benzoate
CID 178109649
(2S)-2-(4-chlorophenoxy)-N-(2,4-dimethoxyphenyl)butanamide
CID 9173271
(2S)-2-(4-chlorophenoxy)-N-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-2-(2H-tetrazol-5-yl)phenyl]-4,4-difluorobutanamide
CID 178109558
methyl 3-[1-(4-chlorophenyl)pyrrolidin-3-yl]-2-methylpropanoate
CID 83981420
methyl 2-[2-(3-chlorophenoxy)butanoylamino]benzoate
CID 43904326
methyl 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-morpholin-4-ylbenzoate
CID 119840953
2-(4-chlorophenoxy)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]propanamide
CID 56559401
methyl 2-[[(2S)-2-aminobutanoyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride
CID 119840954
5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid
CID 61182658
methyl 3-(4-chlorophenyl)-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoate
CID 19602703

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3S)-4-fluoro-3-methylpiperazin-1-yl]benzoate?
The IUPAC name of methyl 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3S)-4-fluoro-3-methylpiperazin-1-yl]benzoate (CID 178109865) is methyl 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3S)-4-fluoro-3-methylpiperazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3S)-4-fluoro-3-methylpiperazin-1-yl]benzoate?
The canonical SMILES for methyl 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3S)-4-fluoro-3-methylpiperazin-1-yl]benzoate is COC(=O)c1cc(N2CCN(F)[C@@H](C)C2)ccc1NC(=O)[C@H](CC1CC1)Oc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3S)-4-fluoro-3-methylpiperazin-1-yl]benzoate?
The InChIKey is JELMVRCZSLPXSP-HJPURHCSSA-N. The full InChI is InChI=1S/C25H29ClFN3O4/c1-16-15-29(11-12-30(16)27)19-7-10-22(21(14-19)25(32)33-2)28-24(31)23(13-17-3-4-17)34-20-8-5-18(26)6-9-20/h5-10,14,16-17,23H,3-4,11-13,15H2,1-2H3,(H,28,31)/t16-,23-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3S)-4-fluoro-3-methylpiperazin-1-yl]benzoate?
methyl 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3S)-4-fluoro-3-methylpiperazin-1-yl]benzoate has a molecular weight of 489.98 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-(4-chlorophenoxy)-3-cyclopropylpropanoyl]amino]-5-[(3S)-4-fluoro-3-methylpiperazin-1-yl]benzoate is sourced from PubChem (CID 178109865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).