(3S,4S)-4-[2-(cyclopropylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C20H26F3N3O2 — CID 162904175

IUPAC(3S,4S)-4-[2-(cyclopropylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCC[C@@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)NC1CC1
InChIInChI=1S/C20H26F3N3O2/c1-2-13-12-26(9-8-14(13)10-18(27)24-16-6-7-16)19(28)25-17-5-3-4-15(11-17)20(21,22)23/h3-5,11,13-14,16H,2,6-10,12H2,1H3,(H,24,27)(H,25,28)/t13-,14+/m1/s1
InChIKeySCHFHUYYXBFSMD-KGLIPLIRSA-N
MW397.44 g/mol
LogP4.25
Rot. Bonds5

About (3S,4S)-4-[2-(cyclopropylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

(3S,4S)-4-[2-(cyclopropylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 162904175) has the molecular formula C20H26F3N3O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is (3S,4S)-4-[2-(cyclopropylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-[2-(cyclopropylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID162904175
Molecular FormulaC20H26F3N3O2
Molecular Weight397.44 g/mol
Exact Mass397.20
IUPAC Name(3S,4S)-4-[2-(cyclopropylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCC[C@@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)NC1CC1
InChIInChI=1S/C20H26F3N3O2/c1-2-13-12-26(9-8-14(13)10-18(27)24-16-6-7-16)19(28)25-17-5-3-4-15(11-17)20(21,22)23/h3-5,11,13-14,16H,2,6-10,12H2,1H3,(H,24,27)(H,25,28)/t13-,14+/m1/s1
InChIKeySCHFHUYYXBFSMD-KGLIPLIRSA-N
XLogP4.25
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(cyclopropylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 73139265
3-ethyl-4-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 73139388
3-acetamido-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 72862706
4-hydroxy-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 4251973
3-(methylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 62536564
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054
N,4-bis[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 162535440
3-ethyl-4-[2-(3-hydroxyanilino)-2-oxoethyl]-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 163176741
N-cyclopropyl-2-[3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetamide
CID 73139183
4-(propan-2-ylsulfonylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 20628883
4-ethyl-N-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-carboxamide
CID 7165092
ethyl 3-[[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate
CID 73147860

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[2-(cyclopropylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of (3S,4S)-4-[2-(cyclopropylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 162904175) is (3S,4S)-4-[2-(cyclopropylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-4-[2-(cyclopropylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for (3S,4S)-4-[2-(cyclopropylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is CC[C@@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)NC1CC1.
What is the InChIKey of (3S,4S)-4-[2-(cyclopropylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is SCHFHUYYXBFSMD-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H26F3N3O2/c1-2-13-12-26(9-8-14(13)10-18(27)24-16-6-7-16)19(28)25-17-5-3-4-15(11-17)20(21,22)23/h3-5,11,13-14,16H,2,6-10,12H2,1H3,(H,24,27)(H,25,28)/t13-,14+/m1/s1.
What are the key properties of (3S,4S)-4-[2-(cyclopropylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
(3S,4S)-4-[2-(cyclopropylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 397.44 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[2-(cyclopropylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 162904175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).