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

C19H25ClFNO2 — CID 110122956

IUPACN-[(2R,4R,4aS,7R,8aR)-2-(3-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
SMILESCC(=O)N[C@]1(C)C[C@H](c2ccc(F)c(Cl)c2)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C19H25ClFNO2/c1-11-4-6-14-17(8-11)24-18(10-19(14,3)22-12(2)23)13-5-7-16(21)15(20)9-13/h5,7,9,11,14,17-18H,4,6,8,10H2,1-3H3,(H,22,23)/t11-,14-,17-,18-,19-/m1/s1
InChIKeyMXWKBDVSBJMVET-ZDUNFWRLSA-N
MW353.87 g/mol
LogP4.64
Rot. Bonds2

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

N-[(2R,4R,4aS,7R,8aR)-2-(3-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide (PubChem CID 110122956) has the molecular formula C19H25ClFNO2 and a molecular weight of 353.87 g/mol. Its IUPAC name is N-[(2R,4R,4aS,7R,8aR)-2-(3-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,7R,8aR)-2-(3-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
PubChem CID110122956
Molecular FormulaC19H25ClFNO2
Molecular Weight353.87 g/mol
Exact Mass353.16
IUPAC NameN-[(2R,4R,4aS,7R,8aR)-2-(3-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
SMILESCC(=O)N[C@]1(C)C[C@H](c2ccc(F)c(Cl)c2)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C19H25ClFNO2/c1-11-4-6-14-17(8-11)24-18(10-19(14,3)22-12(2)23)13-5-7-16(21)15(20)9-13/h5,7,9,11,14,17-18H,4,6,8,10H2,1-3H3,(H,22,23)/t11-,14-,17-,18-,19-/m1/s1
InChIKeyMXWKBDVSBJMVET-ZDUNFWRLSA-N
XLogP4.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.87
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2R,4R,4aS,7R,8aR)-2-(3-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide with MolForge

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Related Compounds

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
N-[(2R,4R,4aS,7R,8aR)-2-(3-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
CID 110122957
N-[(2R,4R,4aS,7R,8aR)-2-(2-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
CID 110122965
N-[(2R,4R,4aS,7R,8aR)-2-(2-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
CID 110122966
N-[(2R,4R,4aS,7R,8aR)-2-(2,6-difluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
CID 110122967
N-[(2R,4R,4aS,7R,8aR)-2-(2,5-difluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
CID 110122970
N-[(2R,4R,4aS,7R,8aR)-2-(2,3-difluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
CID 110122971
N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(2,4,5-trifluorophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
CID 110122994
N-[(2R,4R,4aS,7R,8aR)-2-(4-chloro-2-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
CID 110122997
N-[(2R,4R,4aS,7R,8aR)-2-(4-chloro-2-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
CID 110122998
N-[(2R,4R,4aS,8aR)-2-(2-chloro-4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
CID 110133999
N-[(2R,4R,4aS,8aR)-2-(2-chloro-4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide
CID 110134000

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,7R,8aR)-2-(3-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The IUPAC name of N-[(2R,4R,4aS,7R,8aR)-2-(3-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide (CID 110122956) is N-[(2R,4R,4aS,7R,8aR)-2-(3-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4R,4aS,7R,8aR)-2-(3-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The canonical SMILES for N-[(2R,4R,4aS,7R,8aR)-2-(3-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide is CC(=O)N[C@]1(C)C[C@H](c2ccc(F)c(Cl)c2)O[C@@H]2C[C@H](C)CC[C@H]21.
What is the InChIKey of N-[(2R,4R,4aS,7R,8aR)-2-(3-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The InChIKey is MXWKBDVSBJMVET-ZDUNFWRLSA-N. The full InChI is InChI=1S/C19H25ClFNO2/c1-11-4-6-14-17(8-11)24-18(10-19(14,3)22-12(2)23)13-5-7-16(21)15(20)9-13/h5,7,9,11,14,17-18H,4,6,8,10H2,1-3H3,(H,22,23)/t11-,14-,17-,18-,19-/m1/s1.
What are the key properties of N-[(2R,4R,4aS,7R,8aR)-2-(3-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
N-[(2R,4R,4aS,7R,8aR)-2-(3-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide has a molecular weight of 353.87 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,7R,8aR)-2-(3-chloro-4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide is sourced from PubChem (CID 110122956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).