(2R,4R)-6-chloro-4-hydroxy-N-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide

C25H21ClF3N3O3 — CID 155254371

About (2R,4R)-6-chloro-4-hydroxy-N-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide

(2R,4R)-6-chloro-4-hydroxy-N-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155254371) has the molecular formula C25H21ClF3N3O3 and a molecular weight of 503.91 g/mol. Its IUPAC name is (2R,4R)-6-chloro-4-hydroxy-N-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-6-chloro-4-hydroxy-N-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
• PubChem CID: 155254371
• Molecular Formula: C25H21ClF3N3O3
• Molecular Weight: 503.91 g/mol
• Exact Mass: 503.12
• IUPAC Name: (2R,4R)-6-chloro-4-hydroxy-N-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
• SMILES: O=C(NC12CC(n3ccc(-c4ccc(C(F)(F)F)nc4)c3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
• InChI: InChI=1S/C25H21ClF3N3O3/c26-16-2-3-19-17(7-16)18(33)8-20(35-19)22(34)31-23-11-24(12-23,13-23)32-6-5-15(10-32)14-1-4-21(30-9-14)25(27,28)29/h1-7,9-10,18,20,33H,8,11-13H2,(H,31,34)/t18-,20-,23?,24?/m1/s1
• InChIKey: PLRVBKXCHRYHAW-GALNSSNKSA-N
• XLogP: 4.85
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.91
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-6-chloro-4-hydroxy-N-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?

The IUPAC name of (2R,4R)-6-chloro-4-hydroxy-N-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 155254371) is (2R,4R)-6-chloro-4-hydroxy-N-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide.

What is the SMILES notation for (2R,4R)-6-chloro-4-hydroxy-N-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?

The canonical SMILES for (2R,4R)-6-chloro-4-hydroxy-N-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide is O=C(NC12CC(n3ccc(-c4ccc(C(F)(F)F)nc4)c3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1.

What is the InChIKey of (2R,4R)-6-chloro-4-hydroxy-N-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?

The InChIKey is PLRVBKXCHRYHAW-GALNSSNKSA-N. The full InChI is InChI=1S/C25H21ClF3N3O3/c26-16-2-3-19-17(7-16)18(33)8-20(35-19)22(34)31-23-11-24(12-23,13-23)32-6-5-15(10-32)14-1-4-21(30-9-14)25(27,28)29/h1-7,9-10,18,20,33H,8,11-13H2,(H,31,34)/t18-,20-,23?,24?/m1/s1.

What are the key properties of (2R,4R)-6-chloro-4-hydroxy-N-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?

(2R,4R)-6-chloro-4-hydroxy-N-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 503.91 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-6-chloro-4-hydroxy-N-[3-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155254371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).