1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea;1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene

C29H25F6N5O2 — CID 159770555

IUPAC1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea;1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene
SMILESCC(N=C=O)c1ccc(C(F)(F)F)cc1.CC(NC(=O)Nc1cccc2cnc(N)cc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N4O.C10H8F3NO/c1-11(12-5-7-14(8-6-12)19(20,21)22)25-18(27)26-16-4-2-3-13-10-24-17(23)9-15(13)16;1-7(14-6-15)8-2-4-9(5-3-8)10(11,12)13/h2-11H,1H3,(H2,23,24)(H2,25,26,27);2-5,7H,1H3
InChIKeyNGBCRSDVALTAFV-UHFFFAOYSA-N
MW589.54 g/mol
LogP7.82
Rot. Bonds5

About 1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea;1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene

1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea;1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene (PubChem CID 159770555) has the molecular formula C29H25F6N5O2 and a molecular weight of 589.54 g/mol. Its IUPAC name is 1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea;1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea;1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene
PubChem CID159770555
Molecular FormulaC29H25F6N5O2
Molecular Weight589.54 g/mol
Exact Mass589.19
IUPAC Name1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea;1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene
SMILESCC(N=C=O)c1ccc(C(F)(F)F)cc1.CC(NC(=O)Nc1cccc2cnc(N)cc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N4O.C10H8F3NO/c1-11(12-5-7-14(8-6-12)19(20,21)22)25-18(27)26-16-4-2-3-13-10-24-17(23)9-15(13)16;1-7(14-6-15)8-2-4-9(5-3-8)10(11,12)13/h2-11H,1H3,(H2,23,24)(H2,25,26,27);2-5,7H,1H3
InChIKeyNGBCRSDVALTAFV-UHFFFAOYSA-N
XLogP7.82
TPSA109.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.54
LogP ≤ 57.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene
CID 154659580
1-isoquinolin-1-yl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 69217984
N-(3-aminoisoquinolin-5-yl)-2,2,2-trichloroacetamide
CID 22337669
1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(1S)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 165031141
1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 52592652
(2S)-2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 79024381
2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 43711976
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea
CID 17087713
1-[1-(4-bromophenyl)ethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 3379513
3-amino-2-methyl-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 119706895
N-[3-[(1R)-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]phenyl]acetamide
CID 51944566
1-[1-(4-aminophenyl)ethyl]-3-(2-fluorophenyl)urea
CID 43298075

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea;1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea;1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene (CID 159770555) is 1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea;1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea;1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea;1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene is CC(N=C=O)c1ccc(C(F)(F)F)cc1.CC(NC(=O)Nc1cccc2cnc(N)cc12)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea;1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene?
The InChIKey is NGBCRSDVALTAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O.C10H8F3NO/c1-11(12-5-7-14(8-6-12)19(20,21)22)25-18(27)26-16-4-2-3-13-10-24-17(23)9-15(13)16;1-7(14-6-15)8-2-4-9(5-3-8)10(11,12)13/h2-11H,1H3,(H2,23,24)(H2,25,26,27);2-5,7H,1H3.
What are the key properties of 1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea;1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene?
1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea;1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene has a molecular weight of 589.54 g/mol, XLogP of 7.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea;1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 159770555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).