N-(2-fluorophenyl)-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]piperazine-1-carboxamide

C30H33F2N5O3 — CID 42678654

IUPACN-(2-fluorophenyl)-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]piperazine-1-carboxamide
SMILESCC(C)CC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)c(C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C30H33F2N5O3/c1-20(2)17-28(38)34-23-11-12-27(24(18-23)29(39)33-19-21-7-9-22(31)10-8-21)36-13-15-37(16-14-36)30(40)35-26-6-4-3-5-25(26)32/h3-12,18,20H,13-17,19H2,1-2H3,(H,33,39)(H,34,38)(H,35,40)
InChIKeyWKWBCVVBQYUPMP-UHFFFAOYSA-N
MW549.62 g/mol
LogP5.23
Rot. Bonds8

About N-(2-fluorophenyl)-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]piperazine-1-carboxamide

N-(2-fluorophenyl)-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]piperazine-1-carboxamide (PubChem CID 42678654) has the molecular formula C30H33F2N5O3 and a molecular weight of 549.62 g/mol. Its IUPAC name is N-(2-fluorophenyl)-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]piperazine-1-carboxamide
PubChem CID42678654
Molecular FormulaC30H33F2N5O3
Molecular Weight549.62 g/mol
Exact Mass549.26
IUPAC NameN-(2-fluorophenyl)-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]piperazine-1-carboxamide
SMILESCC(C)CC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)c(C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C30H33F2N5O3/c1-20(2)17-28(38)34-23-11-12-27(24(18-23)29(39)33-19-21-7-9-22(31)10-8-21)36-13-15-37(16-14-36)30(40)35-26-6-4-3-5-25(26)32/h3-12,18,20H,13-17,19H2,1-2H3,(H,33,39)(H,34,38)(H,35,40)
InChIKeyWKWBCVVBQYUPMP-UHFFFAOYSA-N
XLogP5.23
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.62
LogP ≤ 55.23
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

4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42678629
4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42678657
4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 42678723
4-[4-amino-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42677352
N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]-5-(propanoylamino)benzamide
CID 42678071
4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42678745
4-[2-(diethylcarbamoyl)-4-(3-methylbutanoylamino)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42675475
2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(3-methylbutanoylamino)benzamide
CID 42762451
5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678182
N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-5-(3-methylbutanoylamino)benzamide
CID 42678167
N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide
CID 42678175
5-(cyclobutanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide
CID 42678066

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]piperazine-1-carboxamide (CID 42678654) is N-(2-fluorophenyl)-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]piperazine-1-carboxamide is CC(C)CC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)c(C(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of N-(2-fluorophenyl)-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]piperazine-1-carboxamide?
The InChIKey is WKWBCVVBQYUPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O3/c1-20(2)17-28(38)34-23-11-12-27(24(18-23)29(39)33-19-21-7-9-22(31)10-8-21)36-13-15-37(16-14-36)30(40)35-26-6-4-3-5-25(26)32/h3-12,18,20H,13-17,19H2,1-2H3,(H,33,39)(H,34,38)(H,35,40).
What are the key properties of N-(2-fluorophenyl)-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]piperazine-1-carboxamide?
N-(2-fluorophenyl)-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]piperazine-1-carboxamide has a molecular weight of 549.62 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 42678654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).