N-[4-chloro-2-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-2-(2,2,2-trifluoroethoxy)acetamide

C18H22ClF3N2O3 — CID 97023349

IUPACN-[4-chloro-2-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESC[C@H]1CCC[C@H](C)N1C(=O)c1cc(Cl)ccc1NC(=O)COCC(F)(F)F
InChIInChI=1S/C18H22ClF3N2O3/c1-11-4-3-5-12(2)24(11)17(26)14-8-13(19)6-7-15(14)23-16(25)9-27-10-18(20,21)22/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,23,25)/t11-,12-/m0/s1
InChIKeyWYZQVVKSAAKTAN-RYUDHWBXSA-N
MW406.83 g/mol
LogP4.26
Rot. Bonds5

About N-[4-chloro-2-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-2-(2,2,2-trifluoroethoxy)acetamide

N-[4-chloro-2-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 97023349) has the molecular formula C18H22ClF3N2O3 and a molecular weight of 406.83 g/mol. Its IUPAC name is N-[4-chloro-2-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID97023349
Molecular FormulaC18H22ClF3N2O3
Molecular Weight406.83 g/mol
Exact Mass406.13
IUPAC NameN-[4-chloro-2-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESC[C@H]1CCC[C@H](C)N1C(=O)c1cc(Cl)ccc1NC(=O)COCC(F)(F)F
InChIInChI=1S/C18H22ClF3N2O3/c1-11-4-3-5-12(2)24(11)17(26)14-8-13(19)6-7-15(14)23-16(25)9-27-10-18(20,21)22/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,23,25)/t11-,12-/m0/s1
InChIKeyWYZQVVKSAAKTAN-RYUDHWBXSA-N
XLogP4.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-[4-chloro-2-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-2-(2,2,2-trifluoroethoxy)acetamide (CID 97023349) is N-[4-chloro-2-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-[4-chloro-2-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-[4-chloro-2-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-2-(2,2,2-trifluoroethoxy)acetamide is C[C@H]1CCC[C@H](C)N1C(=O)c1cc(Cl)ccc1NC(=O)COCC(F)(F)F.
What is the InChIKey of N-[4-chloro-2-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is WYZQVVKSAAKTAN-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H22ClF3N2O3/c1-11-4-3-5-12(2)24(11)17(26)14-8-13(19)6-7-15(14)23-16(25)9-27-10-18(20,21)22/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,23,25)/t11-,12-/m0/s1.
What are the key properties of N-[4-chloro-2-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-2-(2,2,2-trifluoroethoxy)acetamide?
N-[4-chloro-2-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 406.83 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 97023349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).