N-[(1R)-1-(1-adamantyl)ethyl]-3,5-bis(trifluoromethyl)benzamide

C21H23F6NO — CID 7309342

IUPACN-[(1R)-1-(1-adamantyl)ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESC[C@@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H23F6NO/c1-11(19-8-12-2-13(9-19)4-14(3-12)10-19)28-18(29)15-5-16(20(22,23)24)7-17(6-15)21(25,26)27/h5-7,11-14H,2-4,8-10H2,1H3,(H,28,29)/t11-,12?,13?,14?,19?/m1/s1
InChIKeyMKCSKRCYYLFVSQ-UZNLNLPZSA-N
MW419.41 g/mol
LogP6.06
Rot. Bonds3

About N-[(1R)-1-(1-adamantyl)ethyl]-3,5-bis(trifluoromethyl)benzamide

N-[(1R)-1-(1-adamantyl)ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 7309342) has the molecular formula C21H23F6NO and a molecular weight of 419.41 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-adamantyl)ethyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID7309342
Molecular FormulaC21H23F6NO
Molecular Weight419.41 g/mol
Exact Mass419.17
IUPAC NameN-[(1R)-1-(1-adamantyl)ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESC[C@@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H23F6NO/c1-11(19-8-12-2-13(9-19)4-14(3-12)10-19)28-18(29)15-5-16(20(22,23)24)7-17(6-15)21(25,26)27/h5-7,11-14H,2-4,8-10H2,1H3,(H,28,29)/t11-,12?,13?,14?,19?/m1/s1
InChIKeyMKCSKRCYYLFVSQ-UZNLNLPZSA-N
XLogP6.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.41
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 7309342) is N-[(1R)-1-(1-adamantyl)ethyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1R)-1-(1-adamantyl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1R)-1-(1-adamantyl)ethyl]-3,5-bis(trifluoromethyl)benzamide is C[C@@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1R)-1-(1-adamantyl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is MKCSKRCYYLFVSQ-UZNLNLPZSA-N. The full InChI is InChI=1S/C21H23F6NO/c1-11(19-8-12-2-13(9-19)4-14(3-12)10-19)28-18(29)15-5-16(20(22,23)24)7-17(6-15)21(25,26)27/h5-7,11-14H,2-4,8-10H2,1H3,(H,28,29)/t11-,12?,13?,14?,19?/m1/s1.
What are the key properties of N-[(1R)-1-(1-adamantyl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
N-[(1R)-1-(1-adamantyl)ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 419.41 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-adamantyl)ethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 7309342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).