1-[3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylic acid

C33H38FN3O4 — CID 70904031

IUPAC1-[3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylic acid
SMILESC[C@@H]1CN(C(c2cccc(O)c2)c2cccc(C(=O)N3CCC(C(=O)O)CC3)c2)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C33H38FN3O4/c1-22-20-37(23(2)19-36(22)21-24-9-11-29(34)12-10-24)31(27-6-4-8-30(38)18-27)26-5-3-7-28(17-26)32(39)35-15-13-25(14-16-35)33(40)41/h3-12,17-18,22-23,25,31,38H,13-16,19-21H2,1-2H3,(H,40,41)/t22-,23+,31?/m1/s1
InChIKeyFQQRZWXMSFWVSJ-SRCUMICNSA-N
MW559.68 g/mol
LogP5.15
Rot. Bonds7

About 1-[3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylic acid

1-[3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylic acid (PubChem CID 70904031) has the molecular formula C33H38FN3O4 and a molecular weight of 559.68 g/mol. Its IUPAC name is 1-[3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylic acid
PubChem CID70904031
Molecular FormulaC33H38FN3O4
Molecular Weight559.68 g/mol
Exact Mass559.28
IUPAC Name1-[3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylic acid
SMILESC[C@@H]1CN(C(c2cccc(O)c2)c2cccc(C(=O)N3CCC(C(=O)O)CC3)c2)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C33H38FN3O4/c1-22-20-37(23(2)19-36(22)21-24-9-11-29(34)12-10-24)31(27-6-4-8-30(38)18-27)26-5-3-7-28(17-26)32(39)35-15-13-25(14-16-35)33(40)41/h3-12,17-18,22-23,25,31,38H,13-16,19-21H2,1-2H3,(H,40,41)/t22-,23+,31?/m1/s1
InChIKeyFQQRZWXMSFWVSJ-SRCUMICNSA-N
XLogP5.15
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.68
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-[3-[(R)-(3-hydroxyphenyl)-[(2S,5R)-4-[(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]benzoic acid
CID 58815853
6-[4-[3-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]hexanoic acid
CID 70904014
N,N-diethyl-4-[[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
CID 21025822
ethyl 1-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate
CID 70904034
ethyl 2-[4-[3-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-1,4-diazepan-1-yl]acetate
CID 12003958
3-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(3-fluorophenyl)-N-methylbenzamide
CID 159128336
2-[4-[3-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]acetic acid
CID 70904001
[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-piperazin-1-ylmethanone
CID 68699366
ethyl 7-[4-[3-[[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate
CID 70904020
1-[4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethanone
CID 147218247
methyl 4-[[4-[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate
CID 68701545
methyl 4-[[4-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate
CID 12004030

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylic acid (CID 70904031) is 1-[3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylic acid is C[C@@H]1CN(C(c2cccc(O)c2)c2cccc(C(=O)N3CCC(C(=O)O)CC3)c2)[C@@H](C)CN1Cc1ccc(F)cc1.
What is the InChIKey of 1-[3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylic acid?
The InChIKey is FQQRZWXMSFWVSJ-SRCUMICNSA-N. The full InChI is InChI=1S/C33H38FN3O4/c1-22-20-37(23(2)19-36(22)21-24-9-11-29(34)12-10-24)31(27-6-4-8-30(38)18-27)26-5-3-7-28(17-26)32(39)35-15-13-25(14-16-35)33(40)41/h3-12,17-18,22-23,25,31,38H,13-16,19-21H2,1-2H3,(H,40,41)/t22-,23+,31?/m1/s1.
What are the key properties of 1-[3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylic acid?
1-[3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylic acid has a molecular weight of 559.68 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 70904031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).