N-tert-butyl-4-[4-[(3-fluorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide

C30H33F2N5O3 — CID 42678593

IUPACN-tert-butyl-4-[4-[(3-fluorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCN(c2ccc(NC(=O)c3cccc(F)c3)cc2C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C30H33F2N5O3/c1-30(2,3)35-29(40)37-15-13-36(14-16-37)26-12-11-24(34-27(38)21-5-4-6-23(32)17-21)18-25(26)28(39)33-19-20-7-9-22(31)10-8-20/h4-12,17-18H,13-16,19H2,1-3H3,(H,33,39)(H,34,38)(H,35,40)
InChIKeyPSNMNZBMXLQHCO-UHFFFAOYSA-N
MW549.62 g/mol
LogP4.78
Rot. Bonds6

About N-tert-butyl-4-[4-[(3-fluorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide

N-tert-butyl-4-[4-[(3-fluorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide (PubChem CID 42678593) has the molecular formula C30H33F2N5O3 and a molecular weight of 549.62 g/mol. Its IUPAC name is N-tert-butyl-4-[4-[(3-fluorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[4-[(3-fluorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide
PubChem CID42678593
Molecular FormulaC30H33F2N5O3
Molecular Weight549.62 g/mol
Exact Mass549.26
IUPAC NameN-tert-butyl-4-[4-[(3-fluorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCN(c2ccc(NC(=O)c3cccc(F)c3)cc2C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C30H33F2N5O3/c1-30(2,3)35-29(40)37-15-13-36(14-16-37)26-12-11-24(34-27(38)21-5-4-6-23(32)17-21)18-25(26)28(39)33-19-20-7-9-22(31)10-8-20/h4-12,17-18H,13-16,19H2,1-3H3,(H,33,39)(H,34,38)(H,35,40)
InChIKeyPSNMNZBMXLQHCO-UHFFFAOYSA-N
XLogP4.78
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[4-[(3-fluorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[4-[(3-fluorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide (CID 42678593) is N-tert-butyl-4-[4-[(3-fluorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[4-[(3-fluorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[4-[(3-fluorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide is CC(C)(C)NC(=O)N1CCN(c2ccc(NC(=O)c3cccc(F)c3)cc2C(=O)NCc2ccc(F)cc2)CC1.
What is the InChIKey of N-tert-butyl-4-[4-[(3-fluorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide?
The InChIKey is PSNMNZBMXLQHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O3/c1-30(2,3)35-29(40)37-15-13-36(14-16-37)26-12-11-24(34-27(38)21-5-4-6-23(32)17-21)18-25(26)28(39)33-19-20-7-9-22(31)10-8-20/h4-12,17-18H,13-16,19H2,1-3H3,(H,33,39)(H,34,38)(H,35,40).
What are the key properties of N-tert-butyl-4-[4-[(3-fluorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide?
N-tert-butyl-4-[4-[(3-fluorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide has a molecular weight of 549.62 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[4-[(3-fluorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 42678593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).