(2S,4R)-6-chloro-4-hydroxy-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide

C26H23ClF3N3O3 — CID 155261976

IUPAC(2S,4R)-6-chloro-4-hydroxy-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(NC1CC2(n3ccc(-c4ccc(C(F)(F)F)nc4)c3)CC1C2)[C@@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C26H23ClF3N3O3/c27-17-2-3-21-18(7-17)20(34)8-22(36-21)24(35)32-19-11-25(9-16(19)10-25)33-6-5-15(13-33)14-1-4-23(31-12-14)26(28,29)30/h1-7,12-13,16,19-20,22,34H,8-11H2,(H,32,35)/t16?,19?,20-,22+,25?/m1/s1
InChIKeyQKYOWNJGTGBEGR-SQMYJPSHSA-N
MW517.94 g/mol
LogP5.10
Rot. Bonds4

About (2S,4R)-6-chloro-4-hydroxy-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide

(2S,4R)-6-chloro-4-hydroxy-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155261976) has the molecular formula C26H23ClF3N3O3 and a molecular weight of 517.94 g/mol. Its IUPAC name is (2S,4R)-6-chloro-4-hydroxy-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-6-chloro-4-hydroxy-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID155261976
Molecular FormulaC26H23ClF3N3O3
Molecular Weight517.94 g/mol
Exact Mass517.14
IUPAC Name(2S,4R)-6-chloro-4-hydroxy-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(NC1CC2(n3ccc(-c4ccc(C(F)(F)F)nc4)c3)CC1C2)[C@@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C26H23ClF3N3O3/c27-17-2-3-21-18(7-17)20(34)8-22(36-21)24(35)32-19-11-25(9-16(19)10-25)33-6-5-15(13-33)14-1-4-23(31-12-14)26(28,29)30/h1-7,12-13,16,19-20,22,34H,8-11H2,(H,32,35)/t16?,19?,20-,22+,25?/m1/s1
InChIKeyQKYOWNJGTGBEGR-SQMYJPSHSA-N
XLogP5.10
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.94
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-6-chloro-4-hydroxy-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-6-chloro-4-hydroxy-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2S,4R)-6-chloro-4-hydroxy-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 155261976) is (2S,4R)-6-chloro-4-hydroxy-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2S,4R)-6-chloro-4-hydroxy-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2S,4R)-6-chloro-4-hydroxy-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide is O=C(NC1CC2(n3ccc(-c4ccc(C(F)(F)F)nc4)c3)CC1C2)[C@@H]1C[C@@H](O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2S,4R)-6-chloro-4-hydroxy-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is QKYOWNJGTGBEGR-SQMYJPSHSA-N. The full InChI is InChI=1S/C26H23ClF3N3O3/c27-17-2-3-21-18(7-17)20(34)8-22(36-21)24(35)32-19-11-25(9-16(19)10-25)33-6-5-15(13-33)14-1-4-23(31-12-14)26(28,29)30/h1-7,12-13,16,19-20,22,34H,8-11H2,(H,32,35)/t16?,19?,20-,22+,25?/m1/s1.
What are the key properties of (2S,4R)-6-chloro-4-hydroxy-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
(2S,4R)-6-chloro-4-hydroxy-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 517.94 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-6-chloro-4-hydroxy-N-[4-[3-[6-(trifluoromethyl)-3-pyridinyl]pyrrol-1-yl]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155261976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).