(2S,4R)-6-chloro-4-hydroxy-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide

C26H27ClF3N3O4 — CID 155254309

About (2S,4R)-6-chloro-4-hydroxy-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide

(2S,4R)-6-chloro-4-hydroxy-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155254309) has the molecular formula C26H27ClF3N3O4 and a molecular weight of 537.97 g/mol. Its IUPAC name is (2S,4R)-6-chloro-4-hydroxy-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-6-chloro-4-hydroxy-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide
• PubChem CID: 155254309
• Molecular Formula: C26H27ClF3N3O4
• Molecular Weight: 537.97 g/mol
• Exact Mass: 537.16
• IUPAC Name: (2S,4R)-6-chloro-4-hydroxy-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide
• SMILES: O=C(NC12CCC(C(=O)NCc3ccc(C(F)(F)F)cn3)(CC1)CC2)[C@@H]1C[C@@H](O)c2cc(Cl)ccc2O1
• InChI: InChI=1S/C26H27ClF3N3O4/c27-16-2-4-20-18(11-16)19(34)12-21(37-20)22(35)33-25-8-5-24(6-9-25,7-10-25)23(36)32-14-17-3-1-15(13-31-17)26(28,29)30/h1-4,11,13,19,21,34H,5-10,12,14H2,(H,32,36)(H,33,35)/t19-,21+,24?,25?/m1/s1
• InChIKey: QDHDMPYVFWHZHY-LXBMHHOESA-N
• XLogP: 4.46
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.97
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-6-chloro-4-hydroxy-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide?

The IUPAC name of (2S,4R)-6-chloro-4-hydroxy-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 155254309) is (2S,4R)-6-chloro-4-hydroxy-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide.

What is the SMILES notation for (2S,4R)-6-chloro-4-hydroxy-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide?

The canonical SMILES for (2S,4R)-6-chloro-4-hydroxy-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide is O=C(NC12CCC(C(=O)NCc3ccc(C(F)(F)F)cn3)(CC1)CC2)[C@@H]1C[C@@H](O)c2cc(Cl)ccc2O1.

What is the InChIKey of (2S,4R)-6-chloro-4-hydroxy-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide?

The InChIKey is QDHDMPYVFWHZHY-LXBMHHOESA-N. The full InChI is InChI=1S/C26H27ClF3N3O4/c27-16-2-4-20-18(11-16)19(34)12-21(37-20)22(35)33-25-8-5-24(6-9-25,7-10-25)23(36)32-14-17-3-1-15(13-31-17)26(28,29)30/h1-4,11,13,19,21,34H,5-10,12,14H2,(H,32,36)(H,33,35)/t19-,21+,24?,25?/m1/s1.

What are the key properties of (2S,4R)-6-chloro-4-hydroxy-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide?

(2S,4R)-6-chloro-4-hydroxy-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 537.97 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 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-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155254309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).