2-(4-chlorophenyl)-3-[4-[[4-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperazin-1-yl]methyl]piperidin-1-yl]propanoic acid

C34H38ClF2N3O3 — CID 176761040

IUPAC2-(4-chlorophenyl)-3-[4-[[4-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperazin-1-yl]methyl]piperidin-1-yl]propanoic acid
SMILESCCc1cccc(-c2cc(F)c(C(=O)N3CCN(CC4CCN(CC(C(=O)O)c5ccc(Cl)cc5)CC4)CC3)c(F)c2)c1
InChIInChI=1S/C34H38ClF2N3O3/c1-2-23-4-3-5-26(18-23)27-19-30(36)32(31(37)20-27)33(41)40-16-14-39(15-17-40)21-24-10-12-38(13-11-24)22-29(34(42)43)25-6-8-28(35)9-7-25/h3-9,18-20,24,29H,2,10-17,21-22H2,1H3,(H,42,43)
InChIKeyNTSJOCJYVAQCMH-UHFFFAOYSA-N
MW610.15 g/mol
LogP6.19
Rot. Bonds9

About 2-(4-chlorophenyl)-3-[4-[[4-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperazin-1-yl]methyl]piperidin-1-yl]propanoic acid

2-(4-chlorophenyl)-3-[4-[[4-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperazin-1-yl]methyl]piperidin-1-yl]propanoic acid (PubChem CID 176761040) has the molecular formula C34H38ClF2N3O3 and a molecular weight of 610.15 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[4-[[4-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperazin-1-yl]methyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[4-[[4-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperazin-1-yl]methyl]piperidin-1-yl]propanoic acid
PubChem CID176761040
Molecular FormulaC34H38ClF2N3O3
Molecular Weight610.15 g/mol
Exact Mass609.26
IUPAC Name2-(4-chlorophenyl)-3-[4-[[4-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperazin-1-yl]methyl]piperidin-1-yl]propanoic acid
SMILESCCc1cccc(-c2cc(F)c(C(=O)N3CCN(CC4CCN(CC(C(=O)O)c5ccc(Cl)cc5)CC4)CC3)c(F)c2)c1
InChIInChI=1S/C34H38ClF2N3O3/c1-2-23-4-3-5-26(18-23)27-19-30(36)32(31(37)20-27)33(41)40-16-14-39(15-17-40)21-24-10-12-38(13-11-24)22-29(34(42)43)25-6-8-28(35)9-7-25/h3-9,18-20,24,29H,2,10-17,21-22H2,1H3,(H,42,43)
InChIKeyNTSJOCJYVAQCMH-UHFFFAOYSA-N
XLogP6.19
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.15
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-3-(4-fluoropiperidin-1-yl)propanoic acid
CID 70677822
1-[4-(3-ethylphenyl)-2,6-difluorophenyl]-2-methylpropan-1-one
CID 176576555
(2,6-difluorophenyl)-[4-(piperidin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 119931000
(2R)-2-(4-chlorophenyl)-1-(4-fluoropiperidin-1-yl)-4-methylpentan-3-one
CID 59670872
(2R)-2-(4-chlorophenyl)-3-(4-fluoropiperidin-1-yl)propanamide
CID 67518927
[4-(cyclopropylmethyl)piperazin-1-yl]-[3-(4-ethoxyphenyl)phenyl]methanone
CID 119069998
(2-chloro-6-fluorophenyl)-[4-(piperidin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 119930996
[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone
CID 92771165
[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-phenylmethanone
CID 110284785
1-[4-[(2S)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperazin-1-yl]ethanone
CID 58458387
[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 92769078
2-(3-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoic acid
CID 117243308

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[4-[[4-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperazin-1-yl]methyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-3-[4-[[4-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperazin-1-yl]methyl]piperidin-1-yl]propanoic acid (CID 176761040) is 2-(4-chlorophenyl)-3-[4-[[4-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperazin-1-yl]methyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[4-[[4-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperazin-1-yl]methyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-3-[4-[[4-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperazin-1-yl]methyl]piperidin-1-yl]propanoic acid is CCc1cccc(-c2cc(F)c(C(=O)N3CCN(CC4CCN(CC(C(=O)O)c5ccc(Cl)cc5)CC4)CC3)c(F)c2)c1.
What is the InChIKey of 2-(4-chlorophenyl)-3-[4-[[4-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperazin-1-yl]methyl]piperidin-1-yl]propanoic acid?
The InChIKey is NTSJOCJYVAQCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClF2N3O3/c1-2-23-4-3-5-26(18-23)27-19-30(36)32(31(37)20-27)33(41)40-16-14-39(15-17-40)21-24-10-12-38(13-11-24)22-29(34(42)43)25-6-8-28(35)9-7-25/h3-9,18-20,24,29H,2,10-17,21-22H2,1H3,(H,42,43).
What are the key properties of 2-(4-chlorophenyl)-3-[4-[[4-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperazin-1-yl]methyl]piperidin-1-yl]propanoic acid?
2-(4-chlorophenyl)-3-[4-[[4-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperazin-1-yl]methyl]piperidin-1-yl]propanoic acid has a molecular weight of 610.15 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-[4-[[4-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperazin-1-yl]methyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 176761040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).