4-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylic acid

C26H31ClN2O5 — CID 174506002

IUPAC4-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)[C@@H](c2ccc(OCc3ccccc3)c(Cl)c2)C2(O)CCCCC2)CC1
InChIInChI=1S/C26H31ClN2O5/c27-21-17-20(9-10-22(21)34-18-19-7-3-1-4-8-19)23(26(33)11-5-2-6-12-26)24(30)28-13-15-29(16-14-28)25(31)32/h1,3-4,7-10,17,23,33H,2,5-6,11-16,18H2,(H,31,32)/t23-/m1/s1
InChIKeyGPELJADYDRPOIS-HSZRJFAPSA-N
MW487.00 g/mol
LogP4.52
Rot. Bonds6

About 4-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylic acid

4-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylic acid (PubChem CID 174506002) has the molecular formula C26H31ClN2O5 and a molecular weight of 487.00 g/mol. Its IUPAC name is 4-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylic acid
PubChem CID174506002
Molecular FormulaC26H31ClN2O5
Molecular Weight487.00 g/mol
Exact Mass486.19
IUPAC Name4-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)[C@@H](c2ccc(OCc3ccccc3)c(Cl)c2)C2(O)CCCCC2)CC1
InChIInChI=1S/C26H31ClN2O5/c27-21-17-20(9-10-22(21)34-18-19-7-3-1-4-8-19)23(26(33)11-5-2-6-12-26)24(30)28-13-15-29(16-14-28)25(31)32/h1,3-4,7-10,17,23,33H,2,5-6,11-16,18H2,(H,31,32)/t23-/m1/s1
InChIKeyGPELJADYDRPOIS-HSZRJFAPSA-N
XLogP4.52
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylic acid (CID 174506002) is 4-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)[C@@H](c2ccc(OCc3ccccc3)c(Cl)c2)C2(O)CCCCC2)CC1.
What is the InChIKey of 4-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylic acid?
The InChIKey is GPELJADYDRPOIS-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H31ClN2O5/c27-21-17-20(9-10-22(21)34-18-19-7-3-1-4-8-19)23(26(33)11-5-2-6-12-26)24(30)28-13-15-29(16-14-28)25(31)32/h1,3-4,7-10,17,23,33H,2,5-6,11-16,18H2,(H,31,32)/t23-/m1/s1.
What are the key properties of 4-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylic acid?
4-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylic acid has a molecular weight of 487.00 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174506002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).