N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-1,3-oxazole-5-carboxamide

C24H24ClF3N4O5 — CID 155256815

IUPACN-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-1,3-oxazole-5-carboxamide
SMILESO=C(NC12CC(NC(=O)[C@H]3C[C@@H](O)c4cc(Cl)ccc4O3)(C1)C2)c1cnc(C2CN(CC(F)(F)F)C2)o1
InChIInChI=1S/C24H24ClF3N4O5/c25-13-1-2-16-14(3-13)15(33)4-17(36-16)19(34)30-22-8-23(9-22,10-22)31-20(35)18-5-29-21(37-18)12-6-32(7-12)11-24(26,27)28/h1-3,5,12,15,17,33H,4,6-11H2,(H,30,34)(H,31,35)/t15-,17-,22?,23?/m1/s1
InChIKeyVPKRARSAXZMBAW-QYSNUSSOSA-N
MW540.93 g/mol
LogP2.70
Rot. Bonds6

About N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-1,3-oxazole-5-carboxamide

N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-1,3-oxazole-5-carboxamide (PubChem CID 155256815) has the molecular formula C24H24ClF3N4O5 and a molecular weight of 540.93 g/mol. Its IUPAC name is N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-1,3-oxazole-5-carboxamide
PubChem CID155256815
Molecular FormulaC24H24ClF3N4O5
Molecular Weight540.93 g/mol
Exact Mass540.14
IUPAC NameN-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-1,3-oxazole-5-carboxamide
SMILESO=C(NC12CC(NC(=O)[C@H]3C[C@@H](O)c4cc(Cl)ccc4O3)(C1)C2)c1cnc(C2CN(CC(F)(F)F)C2)o1
InChIInChI=1S/C24H24ClF3N4O5/c25-13-1-2-16-14(3-13)15(33)4-17(36-16)19(34)30-22-8-23(9-22,10-22)31-20(35)18-5-29-21(37-18)12-6-32(7-12)11-24(26,27)28/h1-3,5,12,15,17,33H,4,6-11H2,(H,30,34)(H,31,35)/t15-,17-,22?,23?/m1/s1
InChIKeyVPKRARSAXZMBAW-QYSNUSSOSA-N
XLogP2.70
TPSA116.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.93
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-1,3-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-1,3-oxazole-5-carboxamide (CID 155256815) is N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-1,3-oxazole-5-carboxamide is O=C(NC12CC(NC(=O)[C@H]3C[C@@H](O)c4cc(Cl)ccc4O3)(C1)C2)c1cnc(C2CN(CC(F)(F)F)C2)o1.
What is the InChIKey of N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-1,3-oxazole-5-carboxamide?
The InChIKey is VPKRARSAXZMBAW-QYSNUSSOSA-N. The full InChI is InChI=1S/C24H24ClF3N4O5/c25-13-1-2-16-14(3-13)15(33)4-17(36-16)19(34)30-22-8-23(9-22,10-22)31-20(35)18-5-29-21(37-18)12-6-32(7-12)11-24(26,27)28/h1-3,5,12,15,17,33H,4,6-11H2,(H,30,34)(H,31,35)/t15-,17-,22?,23?/m1/s1.
What are the key properties of N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-1,3-oxazole-5-carboxamide?
N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-1,3-oxazole-5-carboxamide has a molecular weight of 540.93 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 155256815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).