5-chloro-N-[(1R,3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]-2-methoxybenzamide

C20H19ClF3NO2 — CID 68583200

IUPAC5-chloro-N-[(1R,3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)N[C@@H]1[C@@H](c2ccc(C(F)(F)F)cc2)C1(C)C
InChIInChI=1S/C20H19ClF3NO2/c1-19(2)16(11-4-6-12(7-5-11)20(22,23)24)17(19)25-18(26)14-10-13(21)8-9-15(14)27-3/h4-10,16-17H,1-3H3,(H,25,26)/t16-,17-/m1/s1
InChIKeyVTZUJLQFSLGCBB-IAGOWNOFSA-N
MW397.82 g/mol
LogP5.29
Rot. Bonds4

About 5-chloro-N-[(1R,3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]-2-methoxybenzamide

5-chloro-N-[(1R,3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]-2-methoxybenzamide (PubChem CID 68583200) has the molecular formula C20H19ClF3NO2 and a molecular weight of 397.82 g/mol. Its IUPAC name is 5-chloro-N-[(1R,3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[(1R,3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]-2-methoxybenzamide
PubChem CID68583200
Molecular FormulaC20H19ClF3NO2
Molecular Weight397.82 g/mol
Exact Mass397.11
IUPAC Name5-chloro-N-[(1R,3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)N[C@@H]1[C@@H](c2ccc(C(F)(F)F)cc2)C1(C)C
InChIInChI=1S/C20H19ClF3NO2/c1-19(2)16(11-4-6-12(7-5-11)20(22,23)24)17(19)25-18(26)14-10-13(21)8-9-15(14)27-3/h4-10,16-17H,1-3H3,(H,25,26)/t16-,17-/m1/s1
InChIKeyVTZUJLQFSLGCBB-IAGOWNOFSA-N
XLogP5.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.82
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1R,3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[(1R,3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]-2-methoxybenzamide (CID 68583200) is 5-chloro-N-[(1R,3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[(1R,3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[(1R,3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)N[C@@H]1[C@@H](c2ccc(C(F)(F)F)cc2)C1(C)C.
What is the InChIKey of 5-chloro-N-[(1R,3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]-2-methoxybenzamide?
The InChIKey is VTZUJLQFSLGCBB-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H19ClF3NO2/c1-19(2)16(11-4-6-12(7-5-11)20(22,23)24)17(19)25-18(26)14-10-13(21)8-9-15(14)27-3/h4-10,16-17H,1-3H3,(H,25,26)/t16-,17-/m1/s1.
What are the key properties of 5-chloro-N-[(1R,3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]-2-methoxybenzamide?
5-chloro-N-[(1R,3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]-2-methoxybenzamide has a molecular weight of 397.82 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1R,3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]-2-methoxybenzamide is sourced from PubChem (CID 68583200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).