(4S)-N-(5-hydroxy-4,4-dimethylpentyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide

C16H29F3N2O2 — CID 99827538

IUPAC(4S)-N-(5-hydroxy-4,4-dimethylpentyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide
SMILESCC(C)(CO)CCCNC(=O)N1CC[C@H](C(F)(F)F)C(C)(C)C1
InChIInChI=1S/C16H29F3N2O2/c1-14(2,11-22)7-5-8-20-13(23)21-9-6-12(16(17,18)19)15(3,4)10-21/h12,22H,5-11H2,1-4H3,(H,20,23)/t12-/m0/s1
InChIKeyULIMUIIETQMISV-LBPRGKRZSA-N
MW338.41 g/mol
LogP3.41
Rot. Bonds5

About (4S)-N-(5-hydroxy-4,4-dimethylpentyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide

(4S)-N-(5-hydroxy-4,4-dimethylpentyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide (PubChem CID 99827538) has the molecular formula C16H29F3N2O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is (4S)-N-(5-hydroxy-4,4-dimethylpentyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(4S)-N-(5-hydroxy-4,4-dimethylpentyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide
PubChem CID99827538
Molecular FormulaC16H29F3N2O2
Molecular Weight338.41 g/mol
Exact Mass338.22
IUPAC Name(4S)-N-(5-hydroxy-4,4-dimethylpentyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide
SMILESCC(C)(CO)CCCNC(=O)N1CC[C@H](C(F)(F)F)C(C)(C)C1
InChIInChI=1S/C16H29F3N2O2/c1-14(2,11-22)7-5-8-20-13(23)21-9-6-12(16(17,18)19)15(3,4)10-21/h12,22H,5-11H2,1-4H3,(H,20,23)/t12-/m0/s1
InChIKeyULIMUIIETQMISV-LBPRGKRZSA-N
XLogP3.41
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(hydroxymethyl)-N-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)piperidine-1-carboxamide
CID 75506486
4-(hydroxymethyl)-N-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)piperidine-1-carboxamide
CID 75522549
3-(hydroxymethyl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-1-carboxamide
CID 86817563
4-(hydroxymethyl)-N-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]piperidine-1-carboxamide
CID 97830985
4-(hydroxymethyl)-N-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]piperidine-1-carboxamide
CID 97830986
(3S)-3-(hydroxymethyl)-N-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]piperidine-1-carboxamide
CID 97830994
(3S)-3-(hydroxymethyl)-N-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]piperidine-1-carboxamide
CID 97830995
(3R)-3-(hydroxymethyl)-N-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]piperidine-1-carboxamide
CID 97830997
(3R)-3-(hydroxymethyl)-N-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]piperidine-1-carboxamide
CID 97830998
(3S)-3-(hydroxymethyl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-1-carboxamide
CID 99823285
(3R)-3-(hydroxymethyl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-1-carboxamide
CID 99823286
(4R)-N-(5-hydroxy-4,4-dimethylpentyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide
CID 99827539

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(5-hydroxy-4,4-dimethylpentyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide?
The IUPAC name of (4S)-N-(5-hydroxy-4,4-dimethylpentyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide (CID 99827538) is (4S)-N-(5-hydroxy-4,4-dimethylpentyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide.
What is the SMILES notation for (4S)-N-(5-hydroxy-4,4-dimethylpentyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide?
The canonical SMILES for (4S)-N-(5-hydroxy-4,4-dimethylpentyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide is CC(C)(CO)CCCNC(=O)N1CC[C@H](C(F)(F)F)C(C)(C)C1.
What is the InChIKey of (4S)-N-(5-hydroxy-4,4-dimethylpentyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide?
The InChIKey is ULIMUIIETQMISV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H29F3N2O2/c1-14(2,11-22)7-5-8-20-13(23)21-9-6-12(16(17,18)19)15(3,4)10-21/h12,22H,5-11H2,1-4H3,(H,20,23)/t12-/m0/s1.
What are the key properties of (4S)-N-(5-hydroxy-4,4-dimethylpentyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide?
(4S)-N-(5-hydroxy-4,4-dimethylpentyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(5-hydroxy-4,4-dimethylpentyl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide is sourced from PubChem (CID 99827538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).