4-[4-(cyclopentanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide

C28H36FN5O3 — CID 42678620

IUPAC4-[4-(cyclopentanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(c2ccc(NC(=O)C3CCCC3)cc2C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C28H36FN5O3/c1-19(2)31-28(37)34-15-13-33(14-16-34)25-12-11-23(32-26(35)21-5-3-4-6-21)17-24(25)27(36)30-18-20-7-9-22(29)10-8-20/h7-12,17,19,21H,3-6,13-16,18H2,1-2H3,(H,30,36)(H,31,37)(H,32,35)
InChIKeyAWUWQKGBMOZWTO-UHFFFAOYSA-N
MW509.63 g/mol
LogP4.12
Rot. Bonds7

About 4-[4-(cyclopentanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide

4-[4-(cyclopentanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 42678620) has the molecular formula C28H36FN5O3 and a molecular weight of 509.63 g/mol. Its IUPAC name is 4-[4-(cyclopentanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(cyclopentanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID42678620
Molecular FormulaC28H36FN5O3
Molecular Weight509.63 g/mol
Exact Mass509.28
IUPAC Name4-[4-(cyclopentanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(c2ccc(NC(=O)C3CCCC3)cc2C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C28H36FN5O3/c1-19(2)31-28(37)34-15-13-33(14-16-34)25-12-11-23(32-26(35)21-5-3-4-6-21)17-24(25)27(36)30-18-20-7-9-22(29)10-8-20/h7-12,17,19,21H,3-6,13-16,18H2,1-2H3,(H,30,36)(H,31,37)(H,32,35)
InChIKeyAWUWQKGBMOZWTO-UHFFFAOYSA-N
XLogP4.12
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.12
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

5-(cyclobutanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide
CID 42678066
5-(cyclobutanecarbonylamino)-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42678121
N-tert-butyl-4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-1,4-diazepane-1-carboxamide
CID 42678676
5-(cyclobutanecarbonylamino)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42678089
4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42678657
4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42678745
5-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]benzamide
CID 42678160
4-[4-(benzenesulfonamido)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42679047
4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42678626
4-[4-(cyclopentanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 42675434
N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]-5-(propanoylamino)benzamide
CID 42678071
2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]benzamide
CID 42678253

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopentanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-(cyclopentanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide (CID 42678620) is 4-[4-(cyclopentanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(cyclopentanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-(cyclopentanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide is CC(C)NC(=O)N1CCN(c2ccc(NC(=O)C3CCCC3)cc2C(=O)NCc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[4-(cyclopentanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is AWUWQKGBMOZWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O3/c1-19(2)31-28(37)34-15-13-33(14-16-34)25-12-11-23(32-26(35)21-5-3-4-6-21)17-24(25)27(36)30-18-20-7-9-22(29)10-8-20/h7-12,17,19,21H,3-6,13-16,18H2,1-2H3,(H,30,36)(H,31,37)(H,32,35).
What are the key properties of 4-[4-(cyclopentanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide?
4-[4-(cyclopentanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 509.63 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopentanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 42678620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).