(2S)-N-[(2S)-butan-2-yl]-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propanamide

C14H25F3N2O — CID 99626186

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N[C@@H]1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C14H25F3N2O/c1-4-9(2)18-13(20)10(3)19-12-7-5-6-11(8-12)14(15,16)17/h9-12,19H,4-8H2,1-3H3,(H,18,20)/t9-,10-,11-,12+/m0/s1
InChIKeyUQNYWAMMVLXULL-FIQHERPVSA-N
MW294.36 g/mol
LogP3.00
Rot. Bonds5

About (2S)-N-[(2S)-butan-2-yl]-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propanamide (PubChem CID 99626186) has the molecular formula C14H25F3N2O and a molecular weight of 294.36 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propanamide
PubChem CID99626186
Molecular FormulaC14H25F3N2O
Molecular Weight294.36 g/mol
Exact Mass294.19
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N[C@@H]1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C14H25F3N2O/c1-4-9(2)18-13(20)10(3)19-12-7-5-6-11(8-12)14(15,16)17/h9-12,19H,4-8H2,1-3H3,(H,18,20)/t9-,10-,11-,12+/m0/s1
InChIKeyUQNYWAMMVLXULL-FIQHERPVSA-N
XLogP3.00
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propanamide (CID 99626186) is (2S)-N-[(2S)-butan-2-yl]-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N[C@@H]1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propanamide?
The InChIKey is UQNYWAMMVLXULL-FIQHERPVSA-N. The full InChI is InChI=1S/C14H25F3N2O/c1-4-9(2)18-13(20)10(3)19-12-7-5-6-11(8-12)14(15,16)17/h9-12,19H,4-8H2,1-3H3,(H,18,20)/t9-,10-,11-,12+/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propanamide has a molecular weight of 294.36 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propanamide is sourced from PubChem (CID 99626186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).