(1S,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide

C27H25ClFN3O3 — CID 118510633

IUPAC(1S,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2Cl)c(F)c1)C1=C(c2ccnn2C2CCOCC2)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C27H25ClFN3O3/c28-20-4-2-1-3-18(20)19-6-5-16(15-21(19)29)31-27(33)26-24-8-7-23(35-24)25(26)22-9-12-30-32(22)17-10-13-34-14-11-17/h1-6,9,12,15,17,23-24H,7-8,10-11,13-14H2,(H,31,33)/t23-,24-/m0/s1
InChIKeyJHZMBJFKENHXDY-ZEQRLZLVSA-N
MW493.97 g/mol
LogP5.65
Rot. Bonds5

About (1S,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide

(1S,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (PubChem CID 118510633) has the molecular formula C27H25ClFN3O3 and a molecular weight of 493.97 g/mol. Its IUPAC name is (1S,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
PubChem CID118510633
Molecular FormulaC27H25ClFN3O3
Molecular Weight493.97 g/mol
Exact Mass493.16
IUPAC Name(1S,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2Cl)c(F)c1)C1=C(c2ccnn2C2CCOCC2)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C27H25ClFN3O3/c28-20-4-2-1-3-18(20)19-6-5-16(15-21(19)29)31-27(33)26-24-8-7-23(35-24)25(26)22-9-12-30-32(22)17-10-13-34-14-11-17/h1-6,9,12,15,17,23-24H,7-8,10-11,13-14H2,(H,31,33)/t23-,24-/m0/s1
InChIKeyJHZMBJFKENHXDY-ZEQRLZLVSA-N
XLogP5.65
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.97
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The IUPAC name of (1S,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (CID 118510633) is (1S,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.
What is the SMILES notation for (1S,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The canonical SMILES for (1S,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is O=C(Nc1ccc(-c2ccccc2Cl)c(F)c1)C1=C(c2ccnn2C2CCOCC2)[C@@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The InChIKey is JHZMBJFKENHXDY-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H25ClFN3O3/c28-20-4-2-1-3-18(20)19-6-5-16(15-21(19)29)31-27(33)26-24-8-7-23(35-24)25(26)22-9-12-30-32(22)17-10-13-34-14-11-17/h1-6,9,12,15,17,23-24H,7-8,10-11,13-14H2,(H,31,33)/t23-,24-/m0/s1.
What are the key properties of (1S,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
(1S,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide has a molecular weight of 493.97 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[2-(oxan-4-yl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is sourced from PubChem (CID 118510633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).