[1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropyl] formate

C27H24N4O4 — CID 89448806

IUPAC[1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropyl] formate
SMILESC[C@@H](OC(=O)Nc1cnnn1-c1ccc(-c2ccc(C3(OC=O)CC3)cc2)cc1)c1ccccc1
InChIInChI=1S/C27H24N4O4/c1-19(20-5-3-2-4-6-20)35-26(33)29-25-17-28-30-31(25)24-13-9-22(10-14-24)21-7-11-23(12-8-21)27(15-16-27)34-18-32/h2-14,17-19H,15-16H2,1H3,(H,29,33)/t19-/m1/s1
InChIKeyQSQMFZXPTAWJEJ-LJQANCHMSA-N
MW468.51 g/mol
LogP5.41
Rot. Bonds8

About [1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropyl] formate

[1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropyl] formate (PubChem CID 89448806) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is [1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropyl] formate.

Molecular Properties

Compound Name[1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropyl] formate
PubChem CID89448806
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name[1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropyl] formate
SMILESC[C@@H](OC(=O)Nc1cnnn1-c1ccc(-c2ccc(C3(OC=O)CC3)cc2)cc1)c1ccccc1
InChIInChI=1S/C27H24N4O4/c1-19(20-5-3-2-4-6-20)35-26(33)29-25-17-28-30-31(25)24-13-9-22(10-14-24)21-7-11-23(12-8-21)27(15-16-27)34-18-32/h2-14,17-19H,15-16H2,1H3,(H,29,33)/t19-/m1/s1
InChIKeyQSQMFZXPTAWJEJ-LJQANCHMSA-N
XLogP5.41
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetate
CID 118060316
[1-[4-[4-[2-[[(1R)-1-phenylethoxy]carbonylamino]cyclopenta-1,4-dien-1-yl]phenyl]phenyl]cyclopropyl] formate
CID 89447850
1-[4-[4-[5-(1-phenylethoxycarbonylamino)tetrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71265955
1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 70856566
disodium;acetonitrile;carbon dioxide;[1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropyl] formate;[(1R)-1-(2-chlorophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyltriazol-4-yl]carbamate;hydroxide
CID 157228296
[1-[4-[4-[2-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]furan-3-yl]phenyl]phenyl]cyclopropyl] formate
CID 89447842
[(1R)-1-phenylethyl] N-[3-(4-bromophenyl)imidazol-4-yl]carbamate
CID 71267077
1-[3-fluoro-4-[4-[4-fluoro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 150164925
1-[3-chloro-4-[4-[4-chloro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 150332698
1-[4-[4-[4-(1-phenylethoxycarbonylamino)pyridazin-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266217
1-[4-[4-[5-(1-phenylethoxycarbonylamino)-1,2,4-triazin-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266846
1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 166119000

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropyl] formate?
The IUPAC name of [1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropyl] formate (CID 89448806) is [1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropyl] formate.
What is the SMILES notation for [1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropyl] formate?
The canonical SMILES for [1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropyl] formate is C[C@@H](OC(=O)Nc1cnnn1-c1ccc(-c2ccc(C3(OC=O)CC3)cc2)cc1)c1ccccc1.
What is the InChIKey of [1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropyl] formate?
The InChIKey is QSQMFZXPTAWJEJ-LJQANCHMSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-19(20-5-3-2-4-6-20)35-26(33)29-25-17-28-30-31(25)24-13-9-22(10-14-24)21-7-11-23(12-8-21)27(15-16-27)34-18-32/h2-14,17-19H,15-16H2,1H3,(H,29,33)/t19-/m1/s1.
What are the key properties of [1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropyl] formate?
[1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropyl] formate has a molecular weight of 468.51 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropyl] formate is sourced from PubChem (CID 89448806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).