N-[(2S,4S,4aR,7S,8aS)-2-(2-chlorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-4-fluorobenzamide

C24H27ClFNO2 — CID 110145763

IUPACN-[(2S,4S,4aR,7S,8aS)-2-(2-chlorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-4-fluorobenzamide
SMILESC[C@H]1CC[C@H]2[C@H](C1)O[C@H](c1ccccc1Cl)C[C@]2(C)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C24H27ClFNO2/c1-15-7-12-19-21(13-15)29-22(18-5-3-4-6-20(18)25)14-24(19,2)27-23(28)16-8-10-17(26)11-9-16/h3-6,8-11,15,19,21-22H,7,12-14H2,1-2H3,(H,27,28)/t15-,19-,21-,22-,24-/m0/s1
InChIKeyLKOFXAMWCDBOPT-GMQKADSYSA-N
MW415.94 g/mol
LogP5.93
Rot. Bonds3

About N-[(2S,4S,4aR,7S,8aS)-2-(2-chlorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-4-fluorobenzamide

N-[(2S,4S,4aR,7S,8aS)-2-(2-chlorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-4-fluorobenzamide (PubChem CID 110145763) has the molecular formula C24H27ClFNO2 and a molecular weight of 415.94 g/mol. Its IUPAC name is N-[(2S,4S,4aR,7S,8aS)-2-(2-chlorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S,4S,4aR,7S,8aS)-2-(2-chlorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-4-fluorobenzamide
PubChem CID110145763
Molecular FormulaC24H27ClFNO2
Molecular Weight415.94 g/mol
Exact Mass415.17
IUPAC NameN-[(2S,4S,4aR,7S,8aS)-2-(2-chlorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-4-fluorobenzamide
SMILESC[C@H]1CC[C@H]2[C@H](C1)O[C@H](c1ccccc1Cl)C[C@]2(C)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C24H27ClFNO2/c1-15-7-12-19-21(13-15)29-22(18-5-3-4-6-20(18)25)14-24(19,2)27-23(28)16-8-10-17(26)11-9-16/h3-6,8-11,15,19,21-22H,7,12-14H2,1-2H3,(H,27,28)/t15-,19-,21-,22-,24-/m0/s1
InChIKeyLKOFXAMWCDBOPT-GMQKADSYSA-N
XLogP5.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.94
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2S,4S,4aR,7S,8aS)-2-(2-chlorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-4-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,4aR,7S,8aS)-2-(2-chlorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2S,4S,4aR,7S,8aS)-2-(2-chlorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-4-fluorobenzamide (CID 110145763) is N-[(2S,4S,4aR,7S,8aS)-2-(2-chlorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S,4S,4aR,7S,8aS)-2-(2-chlorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S,4S,4aR,7S,8aS)-2-(2-chlorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-4-fluorobenzamide is C[C@H]1CC[C@H]2[C@H](C1)O[C@H](c1ccccc1Cl)C[C@]2(C)NC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(2S,4S,4aR,7S,8aS)-2-(2-chlorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-4-fluorobenzamide?
The InChIKey is LKOFXAMWCDBOPT-GMQKADSYSA-N. The full InChI is InChI=1S/C24H27ClFNO2/c1-15-7-12-19-21(13-15)29-22(18-5-3-4-6-20(18)25)14-24(19,2)27-23(28)16-8-10-17(26)11-9-16/h3-6,8-11,15,19,21-22H,7,12-14H2,1-2H3,(H,27,28)/t15-,19-,21-,22-,24-/m0/s1.
What are the key properties of N-[(2S,4S,4aR,7S,8aS)-2-(2-chlorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-4-fluorobenzamide?
N-[(2S,4S,4aR,7S,8aS)-2-(2-chlorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-4-fluorobenzamide has a molecular weight of 415.94 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S,4aR,7S,8aS)-2-(2-chlorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-4-fluorobenzamide is sourced from PubChem (CID 110145763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).