[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone

C26H23ClF3N5O3 — CID 134276141

IUPAC[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
SMILESC[C@@H]1CN(c2c(Cl)cnc3cc(-c4ncco4)ccc23)CC[C@@H]1C(=O)N1CCc2c(noc2C(F)(F)F)C1
InChIInChI=1S/C26H23ClF3N5O3/c1-14-12-34(22-17-3-2-15(24-31-6-9-37-24)10-20(17)32-11-19(22)27)7-4-16(14)25(36)35-8-5-18-21(13-35)33-38-23(18)26(28,29)30/h2-3,6,9-11,14,16H,4-5,7-8,12-13H2,1H3/t14-,16+/m1/s1
InChIKeyLIKYLWYVJHROCG-ZBFHGGJFSA-N
MW545.95 g/mol
LogP5.60
Rot. Bonds3

About [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone

[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone (PubChem CID 134276141) has the molecular formula C26H23ClF3N5O3 and a molecular weight of 545.95 g/mol. Its IUPAC name is [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
PubChem CID134276141
Molecular FormulaC26H23ClF3N5O3
Molecular Weight545.95 g/mol
Exact Mass545.14
IUPAC Name[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
SMILESC[C@@H]1CN(c2c(Cl)cnc3cc(-c4ncco4)ccc23)CC[C@@H]1C(=O)N1CCc2c(noc2C(F)(F)F)C1
InChIInChI=1S/C26H23ClF3N5O3/c1-14-12-34(22-17-3-2-15(24-31-6-9-37-24)10-20(17)32-11-19(22)27)7-4-16(14)25(36)35-8-5-18-21(13-35)33-38-23(18)26(28,29)30/h2-3,6,9-11,14,16H,4-5,7-8,12-13H2,1H3/t14-,16+/m1/s1
InChIKeyLIKYLWYVJHROCG-ZBFHGGJFSA-N
XLogP5.60
TPSA88.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.95
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone?
The IUPAC name of [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone (CID 134276141) is [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone.
What is the SMILES notation for [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone?
The canonical SMILES for [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone is C[C@@H]1CN(c2c(Cl)cnc3cc(-c4ncco4)ccc23)CC[C@@H]1C(=O)N1CCc2c(noc2C(F)(F)F)C1.
What is the InChIKey of [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone?
The InChIKey is LIKYLWYVJHROCG-ZBFHGGJFSA-N. The full InChI is InChI=1S/C26H23ClF3N5O3/c1-14-12-34(22-17-3-2-15(24-31-6-9-37-24)10-20(17)32-11-19(22)27)7-4-16(14)25(36)35-8-5-18-21(13-35)33-38-23(18)26(28,29)30/h2-3,6,9-11,14,16H,4-5,7-8,12-13H2,1H3/t14-,16+/m1/s1.
What are the key properties of [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone?
[(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone has a molecular weight of 545.95 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 134276141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).