4-[4-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide

C30H34FN5O3 — CID 42677218

IUPAC4-[4-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3ccc(NC(=O)CN(C(=O)c4cccc(F)c4)C(C)C)cc3)CC2)cc1
InChIInChI=1S/C30H34FN5O3/c1-21(2)36(29(38)23-5-4-6-24(31)19-23)20-28(37)32-25-11-13-27(14-12-25)34-15-17-35(18-16-34)30(39)33-26-9-7-22(3)8-10-26/h4-14,19,21H,15-18,20H2,1-3H3,(H,32,37)(H,33,39)
InChIKeyADHIMBIJKBYEKG-UHFFFAOYSA-N
MW531.63 g/mol
LogP4.98
Rot. Bonds7

About 4-[4-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide

4-[4-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide (PubChem CID 42677218) has the molecular formula C30H34FN5O3 and a molecular weight of 531.63 g/mol. Its IUPAC name is 4-[4-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
PubChem CID42677218
Molecular FormulaC30H34FN5O3
Molecular Weight531.63 g/mol
Exact Mass531.26
IUPAC Name4-[4-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3ccc(NC(=O)CN(C(=O)c4cccc(F)c4)C(C)C)cc3)CC2)cc1
InChIInChI=1S/C30H34FN5O3/c1-21(2)36(29(38)23-5-4-6-24(31)19-23)20-28(37)32-25-11-13-27(14-12-25)34-15-17-35(18-16-34)30(39)33-26-9-7-22(3)8-10-26/h4-14,19,21H,15-18,20H2,1-3H3,(H,32,37)(H,33,39)
InChIKeyADHIMBIJKBYEKG-UHFFFAOYSA-N
XLogP4.98
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 42676286
2-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 42676497
N-tert-butyl-4-[4-[[2-[(4-methylbenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42677149
4-[4-[[2-[(4-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42675503
4-[4-chloro-3-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42679582
4-[4-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 83272882
N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254
4-[4-[[2-[benzyl-(3-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42675539
3,5-difluoro-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 4646553
N-benzyl-3-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide
CID 42676482
N-tert-butyl-4-[4-[[2-[(4-methoxybenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42677147
2-[acetyl(propyl)amino]-N-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676505

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide (CID 42677218) is 4-[4-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(c3ccc(NC(=O)CN(C(=O)c4cccc(F)c4)C(C)C)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is ADHIMBIJKBYEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O3/c1-21(2)36(29(38)23-5-4-6-24(31)19-23)20-28(37)32-25-11-13-27(14-12-25)34-15-17-35(18-16-34)30(39)33-26-9-7-22(3)8-10-26/h4-14,19,21H,15-18,20H2,1-3H3,(H,32,37)(H,33,39).
What are the key properties of 4-[4-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
4-[4-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 531.63 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42677218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).