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

C31H33ClFNO2 — CID 110076161

IUPACN-[(2S,4S,4aR,7S,8aS)-2-[3-(2-fluorophenyl)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-(4-chlorophenyl)acetamide
SMILESC[C@H]1CC[C@H]2[C@H](C1)O[C@H](c1cccc(-c3ccccc3F)c1)C[C@]2(C)NC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C31H33ClFNO2/c1-20-10-15-26-28(16-20)36-29(23-7-5-6-22(18-23)25-8-3-4-9-27(25)33)19-31(26,2)34-30(35)17-21-11-13-24(32)14-12-21/h3-9,11-14,18,20,26,28-29H,10,15-17,19H2,1-2H3,(H,34,35)/t20-,26-,28-,29-,31-/m0/s1
InChIKeyJCDRXJOBRJKZSX-XIPDANQHSA-N
MW506.06 g/mol
LogP7.53
Rot. Bonds5

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

N-[(2S,4S,4aR,7S,8aS)-2-[3-(2-fluorophenyl)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-(4-chlorophenyl)acetamide (PubChem CID 110076161) has the molecular formula C31H33ClFNO2 and a molecular weight of 506.06 g/mol. Its IUPAC name is N-[(2S,4S,4aR,7S,8aS)-2-[3-(2-fluorophenyl)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-(4-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[(2S,4S,4aR,7S,8aS)-2-[3-(2-fluorophenyl)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-(4-chlorophenyl)acetamide
PubChem CID110076161
Molecular FormulaC31H33ClFNO2
Molecular Weight506.06 g/mol
Exact Mass505.22
IUPAC NameN-[(2S,4S,4aR,7S,8aS)-2-[3-(2-fluorophenyl)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-(4-chlorophenyl)acetamide
SMILESC[C@H]1CC[C@H]2[C@H](C1)O[C@H](c1cccc(-c3ccccc3F)c1)C[C@]2(C)NC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C31H33ClFNO2/c1-20-10-15-26-28(16-20)36-29(23-7-5-6-22(18-23)25-8-3-4-9-27(25)33)19-31(26,2)34-30(35)17-21-11-13-24(32)14-12-21/h3-9,11-14,18,20,26,28-29H,10,15-17,19H2,1-2H3,(H,34,35)/t20-,26-,28-,29-,31-/m0/s1
InChIKeyJCDRXJOBRJKZSX-XIPDANQHSA-N
XLogP7.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.06
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,4aR,7S,8aS)-2-[3-(2-fluorophenyl)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-(4-chlorophenyl)acetamide?
The IUPAC name of N-[(2S,4S,4aR,7S,8aS)-2-[3-(2-fluorophenyl)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-(4-chlorophenyl)acetamide (CID 110076161) is N-[(2S,4S,4aR,7S,8aS)-2-[3-(2-fluorophenyl)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-(4-chlorophenyl)acetamide.
What is the SMILES notation for N-[(2S,4S,4aR,7S,8aS)-2-[3-(2-fluorophenyl)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-(4-chlorophenyl)acetamide?
The canonical SMILES for N-[(2S,4S,4aR,7S,8aS)-2-[3-(2-fluorophenyl)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-(4-chlorophenyl)acetamide is C[C@H]1CC[C@H]2[C@H](C1)O[C@H](c1cccc(-c3ccccc3F)c1)C[C@]2(C)NC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of N-[(2S,4S,4aR,7S,8aS)-2-[3-(2-fluorophenyl)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-(4-chlorophenyl)acetamide?
The InChIKey is JCDRXJOBRJKZSX-XIPDANQHSA-N. The full InChI is InChI=1S/C31H33ClFNO2/c1-20-10-15-26-28(16-20)36-29(23-7-5-6-22(18-23)25-8-3-4-9-27(25)33)19-31(26,2)34-30(35)17-21-11-13-24(32)14-12-21/h3-9,11-14,18,20,26,28-29H,10,15-17,19H2,1-2H3,(H,34,35)/t20-,26-,28-,29-,31-/m0/s1.
What are the key properties of N-[(2S,4S,4aR,7S,8aS)-2-[3-(2-fluorophenyl)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-(4-chlorophenyl)acetamide?
N-[(2S,4S,4aR,7S,8aS)-2-[3-(2-fluorophenyl)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-(4-chlorophenyl)acetamide has a molecular weight of 506.06 g/mol, XLogP of 7.53, 5 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-[3-(2-fluorophenyl)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-(4-chlorophenyl)acetamide is sourced from PubChem (CID 110076161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).