N-[3-[(Z)-N-[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide

C29H30FN3O2 — CID 6002056

IUPACN-[3-[(Z)-N-[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide
SMILESC/C(=N/NC(=O)C1CC1c1ccc(C(C)(C)C)cc1)c1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C29H30FN3O2/c1-18(20-7-6-10-24(16-20)31-27(34)21-8-5-9-23(30)15-21)32-33-28(35)26-17-25(26)19-11-13-22(14-12-19)29(2,3)4/h5-16,25-26H,17H2,1-4H3,(H,31,34)(H,33,35)/b32-18-
InChIKeyWQTXVJPUASVZAC-CAQPMQTCSA-N
MW471.58 g/mol
LogP6.02
Rot. Bonds6

About N-[3-[(Z)-N-[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide

N-[3-[(Z)-N-[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide (PubChem CID 6002056) has the molecular formula C29H30FN3O2 and a molecular weight of 471.58 g/mol. Its IUPAC name is N-[3-[(Z)-N-[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[(Z)-N-[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide
PubChem CID6002056
Molecular FormulaC29H30FN3O2
Molecular Weight471.58 g/mol
Exact Mass471.23
IUPAC NameN-[3-[(Z)-N-[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide
SMILESC/C(=N/NC(=O)C1CC1c1ccc(C(C)(C)C)cc1)c1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C29H30FN3O2/c1-18(20-7-6-10-24(16-20)31-27(34)21-8-5-9-23(30)15-21)32-33-28(35)26-17-25(26)19-11-13-22(14-12-19)29(2,3)4/h5-16,25-26H,17H2,1-4H3,(H,31,34)(H,33,35)/b32-18-
InChIKeyWQTXVJPUASVZAC-CAQPMQTCSA-N
XLogP6.02
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[3-[C-methyl-N-[(2-phenylcyclopropanecarbonyl)amino]carbonimidoyl]phenyl]benzamide
CID 3652247
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]cyclopropane-1-carboxamide
CID 7334337
N-[1-[3-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 3580339
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]cyclopropane-1-carboxamide
CID 40558862
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]cyclopropane-1-carboxamide
CID 129440316
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(3-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 5411900
5-bromo-N-[4-[(E)-N-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
CID 29055567
N-tert-butyl-3-[[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
CID 78890969
trans-(1R,2R)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 73353906
5-bromo-N-[(E)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]thiophene-2-carboxamide
CID 17349564
2-phenyl-N-(1-phenylethylideneamino)cyclopropane-1-carboxamide
CID 3097435
cis-(1R,2S)-2-phenyl-N-(1-phenylethylideneamino)cyclopropane-1-carboxamide
CID 129439028

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-N-[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide?
The IUPAC name of N-[3-[(Z)-N-[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide (CID 6002056) is N-[3-[(Z)-N-[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[3-[(Z)-N-[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide?
The canonical SMILES for N-[3-[(Z)-N-[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide is C/C(=N/NC(=O)C1CC1c1ccc(C(C)(C)C)cc1)c1cccc(NC(=O)c2cccc(F)c2)c1.
What is the InChIKey of N-[3-[(Z)-N-[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide?
The InChIKey is WQTXVJPUASVZAC-CAQPMQTCSA-N. The full InChI is InChI=1S/C29H30FN3O2/c1-18(20-7-6-10-24(16-20)31-27(34)21-8-5-9-23(30)15-21)32-33-28(35)26-17-25(26)19-11-13-22(14-12-19)29(2,3)4/h5-16,25-26H,17H2,1-4H3,(H,31,34)(H,33,35)/b32-18-.
What are the key properties of N-[3-[(Z)-N-[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide?
N-[3-[(Z)-N-[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide has a molecular weight of 471.58 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-N-[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide is sourced from PubChem (CID 6002056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).