N-[(2S)-1-amino-3-(4-chlorophenyl)-2-[(4-fluorophenyl)carbamoylamino]propylidene]-1-(hydroxymethyl)cyclopropane-1-carboxamide

C21H22ClFN4O3 — CID 135255243

IUPACN-[(2S)-1-amino-3-(4-chlorophenyl)-2-[(4-fluorophenyl)carbamoylamino]propylidene]-1-(hydroxymethyl)cyclopropane-1-carboxamide
SMILESN/C(=N\C(=O)C1(CO)CC1)[C@H](Cc1ccc(Cl)cc1)NC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H22ClFN4O3/c22-14-3-1-13(2-4-14)11-17(18(24)27-19(29)21(12-28)9-10-21)26-20(30)25-16-7-5-15(23)6-8-16/h1-8,17,28H,9-12H2,(H2,24,27,29)(H2,25,26,30)/t17-/m0/s1
InChIKeyRMDYIBWOSLMHPM-KRWDZBQOSA-N
MW432.88 g/mol
LogP2.87
Rot. Bonds7

About N-[(2S)-1-amino-3-(4-chlorophenyl)-2-[(4-fluorophenyl)carbamoylamino]propylidene]-1-(hydroxymethyl)cyclopropane-1-carboxamide

N-[(2S)-1-amino-3-(4-chlorophenyl)-2-[(4-fluorophenyl)carbamoylamino]propylidene]-1-(hydroxymethyl)cyclopropane-1-carboxamide (PubChem CID 135255243) has the molecular formula C21H22ClFN4O3 and a molecular weight of 432.88 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-chlorophenyl)-2-[(4-fluorophenyl)carbamoylamino]propylidene]-1-(hydroxymethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(4-chlorophenyl)-2-[(4-fluorophenyl)carbamoylamino]propylidene]-1-(hydroxymethyl)cyclopropane-1-carboxamide
PubChem CID135255243
Molecular FormulaC21H22ClFN4O3
Molecular Weight432.88 g/mol
Exact Mass432.14
IUPAC NameN-[(2S)-1-amino-3-(4-chlorophenyl)-2-[(4-fluorophenyl)carbamoylamino]propylidene]-1-(hydroxymethyl)cyclopropane-1-carboxamide
SMILESN/C(=N\C(=O)C1(CO)CC1)[C@H](Cc1ccc(Cl)cc1)NC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H22ClFN4O3/c22-14-3-1-13(2-4-14)11-17(18(24)27-19(29)21(12-28)9-10-21)26-20(30)25-16-7-5-15(23)6-8-16/h1-8,17,28H,9-12H2,(H2,24,27,29)(H2,25,26,30)/t17-/m0/s1
InChIKeyRMDYIBWOSLMHPM-KRWDZBQOSA-N
XLogP2.87
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]urea
CID 135238903
N-[1-amino-4-(4-chlorophenyl)-3-[(4-fluorophenyl)carbamoylamino]butylidene]-2-hydroxyacetamide
CID 135238869
1-[(1Z)-1-amino-3-(4-chlorophenyl)-1-(2-hydroxy-2-methylpropoxy)iminopropan-2-yl]-3-(4-chlorophenyl)urea
CID 135238973
1-[1-amino-3-(4-cyanophenyl)-1-(2-hydroxyethoxyimino)propan-2-yl]-3-(4-chlorophenyl)urea
CID 135238920
2-[(4-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3562395
(2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 30045195
methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)propanoate
CID 3787135
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4551289
(2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid
CID 130323263
(2R)-N-(4-chlorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540829
N-(4-chlorophenyl)-2-(4-fluorophenyl)acetamide
CID 7027780
1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-fluorophenyl)urea
CID 61124797

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(4-chlorophenyl)-2-[(4-fluorophenyl)carbamoylamino]propylidene]-1-(hydroxymethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(4-chlorophenyl)-2-[(4-fluorophenyl)carbamoylamino]propylidene]-1-(hydroxymethyl)cyclopropane-1-carboxamide (CID 135255243) is N-[(2S)-1-amino-3-(4-chlorophenyl)-2-[(4-fluorophenyl)carbamoylamino]propylidene]-1-(hydroxymethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(4-chlorophenyl)-2-[(4-fluorophenyl)carbamoylamino]propylidene]-1-(hydroxymethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(4-chlorophenyl)-2-[(4-fluorophenyl)carbamoylamino]propylidene]-1-(hydroxymethyl)cyclopropane-1-carboxamide is N/C(=N\C(=O)C1(CO)CC1)[C@H](Cc1ccc(Cl)cc1)NC(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-[(2S)-1-amino-3-(4-chlorophenyl)-2-[(4-fluorophenyl)carbamoylamino]propylidene]-1-(hydroxymethyl)cyclopropane-1-carboxamide?
The InChIKey is RMDYIBWOSLMHPM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22ClFN4O3/c22-14-3-1-13(2-4-14)11-17(18(24)27-19(29)21(12-28)9-10-21)26-20(30)25-16-7-5-15(23)6-8-16/h1-8,17,28H,9-12H2,(H2,24,27,29)(H2,25,26,30)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(4-chlorophenyl)-2-[(4-fluorophenyl)carbamoylamino]propylidene]-1-(hydroxymethyl)cyclopropane-1-carboxamide?
N-[(2S)-1-amino-3-(4-chlorophenyl)-2-[(4-fluorophenyl)carbamoylamino]propylidene]-1-(hydroxymethyl)cyclopropane-1-carboxamide has a molecular weight of 432.88 g/mol, XLogP of 2.87, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(4-chlorophenyl)-2-[(4-fluorophenyl)carbamoylamino]propylidene]-1-(hydroxymethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135255243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).