trans-(1S,2S)-2-[[2-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C26H31N3O4 — CID 981916

IUPACtrans-(1S,2S)-2-[[2-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(N2CCN(C(=O)c3ccccc3NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)CC2)cc1
InChIInChI=1S/C26H31N3O4/c1-18-10-12-19(13-11-18)28-14-16-29(17-15-28)25(31)22-8-4-5-9-23(22)27-24(30)20-6-2-3-7-21(20)26(32)33/h4-5,8-13,20-21H,2-3,6-7,14-17H2,1H3,(H,27,30)(H,32,33)/t20-,21-/m0/s1
InChIKeyKYFPEIQDXBUNJO-SFTDATJTSA-N
MW449.55 g/mol
LogP3.79
Rot. Bonds5

About trans-(1S,2S)-2-[[2-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[[2-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 981916) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[2-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[2-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID981916
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Nametrans-(1S,2S)-2-[[2-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(N2CCN(C(=O)c3ccccc3NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)CC2)cc1
InChIInChI=1S/C26H31N3O4/c1-18-10-12-19(13-11-18)28-14-16-29(17-15-28)25(31)22-8-4-5-9-23(22)27-24(30)20-6-2-3-7-21(20)26(32)33/h4-5,8-13,20-21H,2-3,6-7,14-17H2,1H3,(H,27,30)(H,32,33)/t20-,21-/m0/s1
InChIKeyKYFPEIQDXBUNJO-SFTDATJTSA-N
XLogP3.79
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(1R,6S)-6-[[2-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 982011
N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]cyclohexanecarboxamide
CID 2988050
(1R,6R)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 981987
(1S,6S)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 981989
(1R,6S)-6-[[2-[4-(4-propan-2-ylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 982024
(1R,6R)-6-[[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6553014
4,5-dimethyl-2-[[2-[4-(4-phenoxyphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 150581610
(2S)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]oxolane-2-carboxamide
CID 27151651
6-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331349
2-(4-methylphenyl)sulfonyl-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]acetamide
CID 17309535
6-[[2-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 24825183
2-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103977919

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[2-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[2-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 981916) is trans-(1S,2S)-2-[[2-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[2-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[2-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is Cc1ccc(N2CCN(C(=O)c3ccccc3NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)CC2)cc1.
What is the InChIKey of trans-(1S,2S)-2-[[2-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is KYFPEIQDXBUNJO-SFTDATJTSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-18-10-12-19(13-11-18)28-14-16-29(17-15-28)25(31)22-8-4-5-9-23(22)27-24(30)20-6-2-3-7-21(20)26(32)33/h4-5,8-13,20-21H,2-3,6-7,14-17H2,1H3,(H,27,30)(H,32,33)/t20-,21-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[2-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[[2-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 449.55 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[2-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 981916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).