N-[3-chloro-5-fluoro-4-(3-methylcyclopentyl)oxyphenyl]-5-ethyl-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-oxazole-4-carboxamide

C23H29ClFN3O4 — CID 170720523

IUPACN-[3-chloro-5-fluoro-4-(3-methylcyclopentyl)oxyphenyl]-5-ethyl-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-oxazole-4-carboxamide
SMILESCCc1oc(N2CC(C)(OC)C2)nc1C(=O)Nc1cc(F)c(OC2CCC(C)C2)c(Cl)c1
InChIInChI=1S/C23H29ClFN3O4/c1-5-18-19(27-22(32-18)28-11-23(3,12-28)30-4)21(29)26-14-9-16(24)20(17(25)10-14)31-15-7-6-13(2)8-15/h9-10,13,15H,5-8,11-12H2,1-4H3,(H,26,29)
InChIKeyPQEOPSRPKKPUFT-UHFFFAOYSA-N
MW465.95 g/mol
LogP5.07
Rot. Bonds7

About N-[3-chloro-5-fluoro-4-(3-methylcyclopentyl)oxyphenyl]-5-ethyl-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-oxazole-4-carboxamide

N-[3-chloro-5-fluoro-4-(3-methylcyclopentyl)oxyphenyl]-5-ethyl-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-oxazole-4-carboxamide (PubChem CID 170720523) has the molecular formula C23H29ClFN3O4 and a molecular weight of 465.95 g/mol. Its IUPAC name is N-[3-chloro-5-fluoro-4-(3-methylcyclopentyl)oxyphenyl]-5-ethyl-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-5-fluoro-4-(3-methylcyclopentyl)oxyphenyl]-5-ethyl-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-oxazole-4-carboxamide
PubChem CID170720523
Molecular FormulaC23H29ClFN3O4
Molecular Weight465.95 g/mol
Exact Mass465.18
IUPAC NameN-[3-chloro-5-fluoro-4-(3-methylcyclopentyl)oxyphenyl]-5-ethyl-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-oxazole-4-carboxamide
SMILESCCc1oc(N2CC(C)(OC)C2)nc1C(=O)Nc1cc(F)c(OC2CCC(C)C2)c(Cl)c1
InChIInChI=1S/C23H29ClFN3O4/c1-5-18-19(27-22(32-18)28-11-23(3,12-28)30-4)21(29)26-14-9-16(24)20(17(25)10-14)31-15-7-6-13(2)8-15/h9-10,13,15H,5-8,11-12H2,1-4H3,(H,26,29)
InChIKeyPQEOPSRPKKPUFT-UHFFFAOYSA-N
XLogP5.07
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.95
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-fluoro-4-(3-methylcyclopentyl)oxyphenyl]-5-ethyl-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[3-chloro-5-fluoro-4-(3-methylcyclopentyl)oxyphenyl]-5-ethyl-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-oxazole-4-carboxamide (CID 170720523) is N-[3-chloro-5-fluoro-4-(3-methylcyclopentyl)oxyphenyl]-5-ethyl-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-chloro-5-fluoro-4-(3-methylcyclopentyl)oxyphenyl]-5-ethyl-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[3-chloro-5-fluoro-4-(3-methylcyclopentyl)oxyphenyl]-5-ethyl-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-oxazole-4-carboxamide is CCc1oc(N2CC(C)(OC)C2)nc1C(=O)Nc1cc(F)c(OC2CCC(C)C2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-5-fluoro-4-(3-methylcyclopentyl)oxyphenyl]-5-ethyl-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-oxazole-4-carboxamide?
The InChIKey is PQEOPSRPKKPUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN3O4/c1-5-18-19(27-22(32-18)28-11-23(3,12-28)30-4)21(29)26-14-9-16(24)20(17(25)10-14)31-15-7-6-13(2)8-15/h9-10,13,15H,5-8,11-12H2,1-4H3,(H,26,29).
What are the key properties of N-[3-chloro-5-fluoro-4-(3-methylcyclopentyl)oxyphenyl]-5-ethyl-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-oxazole-4-carboxamide?
N-[3-chloro-5-fluoro-4-(3-methylcyclopentyl)oxyphenyl]-5-ethyl-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 465.95 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-fluoro-4-(3-methylcyclopentyl)oxyphenyl]-5-ethyl-2-(3-methoxy-3-methylazetidin-1-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 170720523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).