(4S)-N-(3-chloro-4-phenylphenyl)-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide

C27H26ClN3O3 — CID 118518875

IUPAC(4S)-N-(3-chloro-4-phenylphenyl)-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2)c(Cl)c1)C1=C(c2ccnn2C2CCOCC2)[C@@H]2CCC1O2
InChIInChI=1S/C27H26ClN3O3/c28-21-16-18(6-7-20(21)17-4-2-1-3-5-17)30-27(32)26-24-9-8-23(34-24)25(26)22-10-13-29-31(22)19-11-14-33-15-12-19/h1-7,10,13,16,19,23-24H,8-9,11-12,14-15H2,(H,30,32)/t23-,24?/m0/s1
InChIKeyMUOZTEXGEGMYFG-UXMRNZNESA-N
MW475.98 g/mol
LogP5.51
Rot. Bonds5

About (4S)-N-(3-chloro-4-phenylphenyl)-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide

(4S)-N-(3-chloro-4-phenylphenyl)-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (PubChem CID 118518875) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is (4S)-N-(3-chloro-4-phenylphenyl)-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.

Molecular Properties

Compound Name(4S)-N-(3-chloro-4-phenylphenyl)-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
PubChem CID118518875
Molecular FormulaC27H26ClN3O3
Molecular Weight475.98 g/mol
Exact Mass475.17
IUPAC Name(4S)-N-(3-chloro-4-phenylphenyl)-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2)c(Cl)c1)C1=C(c2ccnn2C2CCOCC2)[C@@H]2CCC1O2
InChIInChI=1S/C27H26ClN3O3/c28-21-16-18(6-7-20(21)17-4-2-1-3-5-17)30-27(32)26-24-9-8-23(34-24)25(26)22-10-13-29-31(22)19-11-14-33-15-12-19/h1-7,10,13,16,19,23-24H,8-9,11-12,14-15H2,(H,30,32)/t23-,24?/m0/s1
InChIKeyMUOZTEXGEGMYFG-UXMRNZNESA-N
XLogP5.51
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.98
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(3-chloro-4-phenylphenyl)-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The IUPAC name of (4S)-N-(3-chloro-4-phenylphenyl)-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (CID 118518875) is (4S)-N-(3-chloro-4-phenylphenyl)-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.
What is the SMILES notation for (4S)-N-(3-chloro-4-phenylphenyl)-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The canonical SMILES for (4S)-N-(3-chloro-4-phenylphenyl)-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is O=C(Nc1ccc(-c2ccccc2)c(Cl)c1)C1=C(c2ccnn2C2CCOCC2)[C@@H]2CCC1O2.
What is the InChIKey of (4S)-N-(3-chloro-4-phenylphenyl)-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The InChIKey is MUOZTEXGEGMYFG-UXMRNZNESA-N. The full InChI is InChI=1S/C27H26ClN3O3/c28-21-16-18(6-7-20(21)17-4-2-1-3-5-17)30-27(32)26-24-9-8-23(34-24)25(26)22-10-13-29-31(22)19-11-14-33-15-12-19/h1-7,10,13,16,19,23-24H,8-9,11-12,14-15H2,(H,30,32)/t23-,24?/m0/s1.
What are the key properties of (4S)-N-(3-chloro-4-phenylphenyl)-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
(4S)-N-(3-chloro-4-phenylphenyl)-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide has a molecular weight of 475.98 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(3-chloro-4-phenylphenyl)-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is sourced from PubChem (CID 118518875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).