3-[5-[(4-tert-butylbenzoyl)amino]-2-carbamoylanilino]-N-(4-iodophenyl)piperidine-1-carboxamide

C30H34IN5O3 — CID 171623705

IUPAC3-[5-[(4-tert-butylbenzoyl)amino]-2-carbamoylanilino]-N-(4-iodophenyl)piperidine-1-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(C(N)=O)c(NC3CCCN(C(=O)Nc4ccc(I)cc4)C3)c2)cc1
InChIInChI=1S/C30H34IN5O3/c1-30(2,3)20-8-6-19(7-9-20)28(38)34-23-14-15-25(27(32)37)26(17-23)33-24-5-4-16-36(18-24)29(39)35-22-12-10-21(31)11-13-22/h6-15,17,24,33H,4-5,16,18H2,1-3H3,(H2,32,37)(H,34,38)(H,35,39)
InChIKeyJYWWDHVTEZXJJT-UHFFFAOYSA-N
MW639.54 g/mol
LogP6.05
Rot. Bonds6

About 3-[5-[(4-tert-butylbenzoyl)amino]-2-carbamoylanilino]-N-(4-iodophenyl)piperidine-1-carboxamide

3-[5-[(4-tert-butylbenzoyl)amino]-2-carbamoylanilino]-N-(4-iodophenyl)piperidine-1-carboxamide (PubChem CID 171623705) has the molecular formula C30H34IN5O3 and a molecular weight of 639.54 g/mol. Its IUPAC name is 3-[5-[(4-tert-butylbenzoyl)amino]-2-carbamoylanilino]-N-(4-iodophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[5-[(4-tert-butylbenzoyl)amino]-2-carbamoylanilino]-N-(4-iodophenyl)piperidine-1-carboxamide
PubChem CID171623705
Molecular FormulaC30H34IN5O3
Molecular Weight639.54 g/mol
Exact Mass639.17
IUPAC Name3-[5-[(4-tert-butylbenzoyl)amino]-2-carbamoylanilino]-N-(4-iodophenyl)piperidine-1-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(C(N)=O)c(NC3CCCN(C(=O)Nc4ccc(I)cc4)C3)c2)cc1
InChIInChI=1S/C30H34IN5O3/c1-30(2,3)20-8-6-19(7-9-20)28(38)34-23-14-15-25(27(32)37)26(17-23)33-24-5-4-16-36(18-24)29(39)35-22-12-10-21(31)11-13-22/h6-15,17,24,33H,4-5,16,18H2,1-3H3,(H2,32,37)(H,34,38)(H,35,39)
InChIKeyJYWWDHVTEZXJJT-UHFFFAOYSA-N
XLogP6.05
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.54
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-tert-butylbenzoyl)amino]-2-carbamoylanilino]-N-(4-iodophenyl)piperidine-1-carboxamide?
The IUPAC name of 3-[5-[(4-tert-butylbenzoyl)amino]-2-carbamoylanilino]-N-(4-iodophenyl)piperidine-1-carboxamide (CID 171623705) is 3-[5-[(4-tert-butylbenzoyl)amino]-2-carbamoylanilino]-N-(4-iodophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 3-[5-[(4-tert-butylbenzoyl)amino]-2-carbamoylanilino]-N-(4-iodophenyl)piperidine-1-carboxamide?
The canonical SMILES for 3-[5-[(4-tert-butylbenzoyl)amino]-2-carbamoylanilino]-N-(4-iodophenyl)piperidine-1-carboxamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(C(N)=O)c(NC3CCCN(C(=O)Nc4ccc(I)cc4)C3)c2)cc1.
What is the InChIKey of 3-[5-[(4-tert-butylbenzoyl)amino]-2-carbamoylanilino]-N-(4-iodophenyl)piperidine-1-carboxamide?
The InChIKey is JYWWDHVTEZXJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34IN5O3/c1-30(2,3)20-8-6-19(7-9-20)28(38)34-23-14-15-25(27(32)37)26(17-23)33-24-5-4-16-36(18-24)29(39)35-22-12-10-21(31)11-13-22/h6-15,17,24,33H,4-5,16,18H2,1-3H3,(H2,32,37)(H,34,38)(H,35,39).
What are the key properties of 3-[5-[(4-tert-butylbenzoyl)amino]-2-carbamoylanilino]-N-(4-iodophenyl)piperidine-1-carboxamide?
3-[5-[(4-tert-butylbenzoyl)amino]-2-carbamoylanilino]-N-(4-iodophenyl)piperidine-1-carboxamide has a molecular weight of 639.54 g/mol, XLogP of 6.05, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-tert-butylbenzoyl)amino]-2-carbamoylanilino]-N-(4-iodophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 171623705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).