3-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]propanoic acid

C23H27ClN2O3 — CID 16678407

IUPAC3-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]propanoic acid
SMILESC[C@H]1CN(Cc2cc(Cl)ccc2CCC(=O)O)CCN1C(=O)Cc1ccccc1
InChIInChI=1S/C23H27ClN2O3/c1-17-15-25(11-12-26(17)22(27)13-18-5-3-2-4-6-18)16-20-14-21(24)9-7-19(20)8-10-23(28)29/h2-7,9,14,17H,8,10-13,15-16H2,1H3,(H,28,29)/t17-/m0/s1
InChIKeyMFELOIQWSKQMLV-KRWDZBQOSA-N
MW414.93 g/mol
LogP3.63
Rot. Bonds7

About 3-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]propanoic acid

3-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]propanoic acid (PubChem CID 16678407) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is 3-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]propanoic acid
PubChem CID16678407
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Name3-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]propanoic acid
SMILESC[C@H]1CN(Cc2cc(Cl)ccc2CCC(=O)O)CCN1C(=O)Cc1ccccc1
InChIInChI=1S/C23H27ClN2O3/c1-17-15-25(11-12-26(17)22(27)13-18-5-3-2-4-6-18)16-20-14-21(24)9-7-19(20)8-10-23(28)29/h2-7,9,14,17H,8,10-13,15-16H2,1H3,(H,28,29)/t17-/m0/s1
InChIKeyMFELOIQWSKQMLV-KRWDZBQOSA-N
XLogP3.63
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3r,5r,6s)-5-(3-Chlorophenyl)-6-(4-Chlorophenyl)-1-(Cyclopropylmethyl)-2-Oxopiperidin-3-Yl]acetic Acid
CID 56591370
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxy-6-methylheptan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67999750
{(3r,5r,6s)-5-(3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(2s)-1-Hydroxybutan-2-Yl]-2-Oxopiperidin-3-Yl}acetic Acid
CID 56591282
[4-chloro-2-({(3S)-4-[(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl}methyl)phenyl]acetic acid
CID 16678601
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid
CID 56591135
2-((3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-(pentan-3-yl)piperidin-3-yl)acetic acid
CID 56591137
2-((3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl)acetic acid
CID 56591348
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-cyano-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573737
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(dicyclopropylmethyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 56591285
1-[4-(4-Chloro-benzyl)-piperazin-1-yl]-2-phenyl-ethanone
CID 2880185
1-[4-(3-Chloro-benzyl)-piperazin-1-yl]-2-phenyl-ethanone
CID 17385010
3-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]propanoic acid
CID 60154123

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]propanoic acid (CID 16678407) is 3-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]propanoic acid is C[C@H]1CN(Cc2cc(Cl)ccc2CCC(=O)O)CCN1C(=O)Cc1ccccc1.
What is the InChIKey of 3-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]propanoic acid?
The InChIKey is MFELOIQWSKQMLV-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c1-17-15-25(11-12-26(17)22(27)13-18-5-3-2-4-6-18)16-20-14-21(24)9-7-19(20)8-10-23(28)29/h2-7,9,14,17H,8,10-13,15-16H2,1H3,(H,28,29)/t17-/m0/s1.
What are the key properties of 3-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]propanoic acid?
3-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]propanoic acid has a molecular weight of 414.93 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-[[(3S)-3-methyl-4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 16678407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).