(2R,4R)-6-chloro-4-hydroxy-N-[5-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide

C24H23ClF3N3O5 — CID 155254378

IUPAC(2R,4R)-6-chloro-4-hydroxy-N-[5-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cn1)C1CC2OC1CC2NC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C24H23ClF3N3O5/c25-12-2-4-18-14(5-12)17(32)8-21(35-18)23(34)31-16-7-19-15(6-20(16)36-19)22(33)30-10-13-3-1-11(9-29-13)24(26,27)28/h1-5,9,15-17,19-21,32H,6-8,10H2,(H,30,33)(H,31,34)/t15?,16?,17-,19?,20?,21-/m1/s1
InChIKeyCHIRTCPMKDMRIM-FIGUSNRLSA-N
MW525.91 g/mol
LogP2.92
Rot. Bonds5

About (2R,4R)-6-chloro-4-hydroxy-N-[5-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide

(2R,4R)-6-chloro-4-hydroxy-N-[5-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155254378) has the molecular formula C24H23ClF3N3O5 and a molecular weight of 525.91 g/mol. Its IUPAC name is (2R,4R)-6-chloro-4-hydroxy-N-[5-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-6-chloro-4-hydroxy-N-[5-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID155254378
Molecular FormulaC24H23ClF3N3O5
Molecular Weight525.91 g/mol
Exact Mass525.13
IUPAC Name(2R,4R)-6-chloro-4-hydroxy-N-[5-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cn1)C1CC2OC1CC2NC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C24H23ClF3N3O5/c25-12-2-4-18-14(5-12)17(32)8-21(35-18)23(34)31-16-7-19-15(6-20(16)36-19)22(33)30-10-13-3-1-11(9-29-13)24(26,27)28/h1-5,9,15-17,19-21,32H,6-8,10H2,(H,30,33)(H,31,34)/t15?,16?,17-,19?,20?,21-/m1/s1
InChIKeyCHIRTCPMKDMRIM-FIGUSNRLSA-N
XLogP2.92
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.91
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-6-chloro-4-hydroxy-N-[5-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2R,4R)-6-chloro-4-hydroxy-N-[5-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 155254378) is (2R,4R)-6-chloro-4-hydroxy-N-[5-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2R,4R)-6-chloro-4-hydroxy-N-[5-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2R,4R)-6-chloro-4-hydroxy-N-[5-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide is O=C(NCc1ccc(C(F)(F)F)cn1)C1CC2OC1CC2NC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2R,4R)-6-chloro-4-hydroxy-N-[5-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is CHIRTCPMKDMRIM-FIGUSNRLSA-N. The full InChI is InChI=1S/C24H23ClF3N3O5/c25-12-2-4-18-14(5-12)17(32)8-21(35-18)23(34)31-16-7-19-15(6-20(16)36-19)22(33)30-10-13-3-1-11(9-29-13)24(26,27)28/h1-5,9,15-17,19-21,32H,6-8,10H2,(H,30,33)(H,31,34)/t15?,16?,17-,19?,20?,21-/m1/s1.
What are the key properties of (2R,4R)-6-chloro-4-hydroxy-N-[5-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide?
(2R,4R)-6-chloro-4-hydroxy-N-[5-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 525.91 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-6-chloro-4-hydroxy-N-[5-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155254378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).