[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate

C18H19F3N2O3 — CID 7838459

IUPAC[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C18H19F3N2O3/c1-12(15(24)23-17(11-22)9-3-2-4-10-17)26-16(25)13-5-7-14(8-6-13)18(19,20)21/h5-8,12H,2-4,9-10H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyUKQZDVJYEZXAFX-LBPRGKRZSA-N
MW368.36 g/mol
LogP3.59
Rot. Bonds4

About [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate (PubChem CID 7838459) has the molecular formula C18H19F3N2O3 and a molecular weight of 368.36 g/mol. Its IUPAC name is [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
PubChem CID7838459
Molecular FormulaC18H19F3N2O3
Molecular Weight368.36 g/mol
Exact Mass368.13
IUPAC Name[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C18H19F3N2O3/c1-12(15(24)23-17(11-22)9-3-2-4-10-17)26-16(25)13-5-7-14(8-6-13)18(19,20)21/h5-8,12H,2-4,9-10H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyUKQZDVJYEZXAFX-LBPRGKRZSA-N
XLogP3.59
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814882
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789501
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524931
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7193429
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203914
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514652
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708866
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708865
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753100
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915322
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702776
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7968119

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate (CID 7838459) is [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate is C[C@H](OC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is UKQZDVJYEZXAFX-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19F3N2O3/c1-12(15(24)23-17(11-22)9-3-2-4-10-17)26-16(25)13-5-7-14(8-6-13)18(19,20)21/h5-8,12H,2-4,9-10H2,1H3,(H,23,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate?
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 368.36 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 7838459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).