N-[(7S,8aS)-2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-4-fluorobenzamide

C22H20ClF4N3O2 — CID 89465940

IUPACN-[(7S,8aS)-2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-4-fluorobenzamide
SMILESO=C(N[C@H]1C[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CCN2C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H20ClF4N3O2/c23-18-9-14(3-6-19(18)24)20(31)28-16-10-17-12-30(8-7-29(17)11-16)21(32)13-1-4-15(5-2-13)22(25,26)27/h1-6,9,16-17H,7-8,10-12H2,(H,28,31)/t16-,17-/m0/s1
InChIKeyHMXXQFSBOGXEKI-IRXDYDNUSA-N
MW469.87 g/mol
LogP3.83
Rot. Bonds3

About N-[(7S,8aS)-2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-4-fluorobenzamide

N-[(7S,8aS)-2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-4-fluorobenzamide (PubChem CID 89465940) has the molecular formula C22H20ClF4N3O2 and a molecular weight of 469.87 g/mol. Its IUPAC name is N-[(7S,8aS)-2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(7S,8aS)-2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-4-fluorobenzamide
PubChem CID89465940
Molecular FormulaC22H20ClF4N3O2
Molecular Weight469.87 g/mol
Exact Mass469.12
IUPAC NameN-[(7S,8aS)-2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-4-fluorobenzamide
SMILESO=C(N[C@H]1C[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CCN2C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H20ClF4N3O2/c23-18-9-14(3-6-19(18)24)20(31)28-16-10-17-12-30(8-7-29(17)11-16)21(32)13-1-4-15(5-2-13)22(25,26)27/h1-6,9,16-17H,7-8,10-12H2,(H,28,31)/t16-,17-/m0/s1
InChIKeyHMXXQFSBOGXEKI-IRXDYDNUSA-N
XLogP3.83
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.87
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(7S,8aS)-2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-4-fluorobenzamide?
The IUPAC name of N-[(7S,8aS)-2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-4-fluorobenzamide (CID 89465940) is N-[(7S,8aS)-2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-4-fluorobenzamide.
What is the SMILES notation for N-[(7S,8aS)-2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-4-fluorobenzamide?
The canonical SMILES for N-[(7S,8aS)-2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-4-fluorobenzamide is O=C(N[C@H]1C[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CCN2C1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(7S,8aS)-2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-4-fluorobenzamide?
The InChIKey is HMXXQFSBOGXEKI-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H20ClF4N3O2/c23-18-9-14(3-6-19(18)24)20(31)28-16-10-17-12-30(8-7-29(17)11-16)21(32)13-1-4-15(5-2-13)22(25,26)27/h1-6,9,16-17H,7-8,10-12H2,(H,28,31)/t16-,17-/m0/s1.
What are the key properties of N-[(7S,8aS)-2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-4-fluorobenzamide?
N-[(7S,8aS)-2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-4-fluorobenzamide has a molecular weight of 469.87 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,8aS)-2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-chloro-4-fluorobenzamide is sourced from PubChem (CID 89465940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).