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

C30H33ClFN5O3 — CID 42678586

IUPACN-tert-butyl-4-[4-[(2-chlorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C30H33ClFN5O3/c1-30(2,3)35-29(40)37-16-14-36(15-17-37)26-13-12-22(34-28(39)23-6-4-5-7-25(23)31)18-24(26)27(38)33-19-20-8-10-21(32)11-9-20/h4-13,18H,14-17,19H2,1-3H3,(H,33,38)(H,34,39)(H,35,40)
InChIKeyBGELSYSBYDIXCQ-UHFFFAOYSA-N
MW566.08 g/mol
LogP5.29
Rot. Bonds6

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

N-tert-butyl-4-[4-[(2-chlorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide (PubChem CID 42678586) has the molecular formula C30H33ClFN5O3 and a molecular weight of 566.08 g/mol. Its IUPAC name is N-tert-butyl-4-[4-[(2-chlorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[4-[(2-chlorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide
PubChem CID42678586
Molecular FormulaC30H33ClFN5O3
Molecular Weight566.08 g/mol
Exact Mass565.23
IUPAC NameN-tert-butyl-4-[4-[(2-chlorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C30H33ClFN5O3/c1-30(2,3)35-29(40)37-16-14-36(15-17-37)26-13-12-22(34-28(39)23-6-4-5-7-25(23)31)18-24(26)27(38)33-19-20-8-10-21(32)11-9-20/h4-13,18H,14-17,19H2,1-3H3,(H,33,38)(H,34,39)(H,35,40)
InChIKeyBGELSYSBYDIXCQ-UHFFFAOYSA-N
XLogP5.29
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.08
LogP ≤ 55.29
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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Related Compounds

N-tert-butyl-4-[4-[(3-fluorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide
CID 42678593
N-tert-butyl-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide
CID 42678677
N-tert-butyl-4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-1,4-diazepane-1-carboxamide
CID 42678676
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 42678082
N-tert-butyl-4-[2-(diethylcarbamoyl)-4-[(2-fluorobenzoyl)amino]phenyl]piperazine-1-carboxamide
CID 42673256
4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42678657
5-(3,3-dimethylbutanoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1063548
2-chloro-N-[3-[(4-fluorophenyl)methylcarbamoylamino]-4-piperidin-1-ylphenyl]benzamide
CID 50783204
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 42678090
5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide
CID 42678148
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065648
5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide
CID 98259516

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[4-[(2-chlorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[4-[(2-chlorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide (CID 42678586) is N-tert-butyl-4-[4-[(2-chlorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[4-[(2-chlorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[4-[(2-chlorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide is CC(C)(C)NC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2C(=O)NCc2ccc(F)cc2)CC1.
What is the InChIKey of N-tert-butyl-4-[4-[(2-chlorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide?
The InChIKey is BGELSYSBYDIXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN5O3/c1-30(2,3)35-29(40)37-16-14-36(15-17-37)26-13-12-22(34-28(39)23-6-4-5-7-25(23)31)18-24(26)27(38)33-19-20-8-10-21(32)11-9-20/h4-13,18H,14-17,19H2,1-3H3,(H,33,38)(H,34,39)(H,35,40).
What are the key properties of N-tert-butyl-4-[4-[(2-chlorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide?
N-tert-butyl-4-[4-[(2-chlorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide has a molecular weight of 566.08 g/mol, XLogP of 5.29, 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-[(2-chlorobenzoyl)amino]-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 42678586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).