(2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide

C18H32F3N3O2 — CID 166854199

IUPAC(2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
SMILESCC(C)C1CCC(OC[C@H]2[C@@H](N)CCCN2C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C18H32F3N3O2/c1-12(2)13-5-7-14(8-6-13)26-10-16-15(22)4-3-9-24(16)17(25)23-11-18(19,20)21/h12-16H,3-11,22H2,1-2H3,(H,23,25)/t13?,14?,15-,16-/m0/s1
InChIKeyMBWFWBQCOIADQL-CKUJCDMFSA-N
MW379.47 g/mol
LogP3.28
Rot. Bonds5

About (2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide

(2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide (PubChem CID 166854199) has the molecular formula C18H32F3N3O2 and a molecular weight of 379.47 g/mol. Its IUPAC name is (2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
PubChem CID166854199
Molecular FormulaC18H32F3N3O2
Molecular Weight379.47 g/mol
Exact Mass379.24
IUPAC Name(2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
SMILESCC(C)C1CCC(OC[C@H]2[C@@H](N)CCCN2C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C18H32F3N3O2/c1-12(2)13-5-7-14(8-6-13)26-10-16-15(22)4-3-9-24(16)17(25)23-11-18(19,20)21/h12-16H,3-11,22H2,1-2H3,(H,23,25)/t13?,14?,15-,16-/m0/s1
InChIKeyMBWFWBQCOIADQL-CKUJCDMFSA-N
XLogP3.28
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide?
The IUPAC name of (2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide (CID 166854199) is (2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide.
What is the SMILES notation for (2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide?
The canonical SMILES for (2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide is CC(C)C1CCC(OC[C@H]2[C@@H](N)CCCN2C(=O)NCC(F)(F)F)CC1.
What is the InChIKey of (2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide?
The InChIKey is MBWFWBQCOIADQL-CKUJCDMFSA-N. The full InChI is InChI=1S/C18H32F3N3O2/c1-12(2)13-5-7-14(8-6-13)26-10-16-15(22)4-3-9-24(16)17(25)23-11-18(19,20)21/h12-16H,3-11,22H2,1-2H3,(H,23,25)/t13?,14?,15-,16-/m0/s1.
What are the key properties of (2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide?
(2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide has a molecular weight of 379.47 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide is sourced from PubChem (CID 166854199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).