1-[(3S)-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]propan-1-one

C14H23F3N2O — CID 129430039

IUPAC1-[(3S)-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](N[C@H]2CCC[C@@H](C(F)(F)F)C2)C1
InChIInChI=1S/C14H23F3N2O/c1-2-13(20)19-7-6-12(9-19)18-11-5-3-4-10(8-11)14(15,16)17/h10-12,18H,2-9H2,1H3/t10-,11+,12+/m1/s1
InChIKeyZTKWALOMKQELJY-WOPDTQHZSA-N
MW292.34 g/mol
LogP2.71
Rot. Bonds3

About 1-[(3S)-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 129430039) has the molecular formula C14H23F3N2O and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[(3S)-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]propan-1-one
PubChem CID129430039
Molecular FormulaC14H23F3N2O
Molecular Weight292.34 g/mol
Exact Mass292.18
IUPAC Name1-[(3S)-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](N[C@H]2CCC[C@@H](C(F)(F)F)C2)C1
InChIInChI=1S/C14H23F3N2O/c1-2-13(20)19-7-6-12(9-19)18-11-5-3-4-10(8-11)14(15,16)17/h10-12,18H,2-9H2,1H3/t10-,11+,12+/m1/s1
InChIKeyZTKWALOMKQELJY-WOPDTQHZSA-N
XLogP2.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3S)-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[(3S)-1-propanoylpyrrolidin-3-yl]-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea
CID 97095074
1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 60655671
trans-(1R,3R)-3-(trifluoromethyl)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]cyclohexan-1-amine
CID 39870295
2-[4-[[3-(trifluoromethyl)cyclohexyl]amino]piperidin-1-yl]acetamide
CID 64759422
1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 94475711
1-methylsulfonyl-N-[3-(trifluoromethyl)cyclohexyl]piperidin-4-amine
CID 64757172
cis-(1S,3R)-N-[(1S,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 124829993
(2S)-2-methyl-N-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]butanamide
CID 100835824
(2S)-N-[(2S)-butan-2-yl]-2-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]propanamide
CID 129430013
(2S)-N-[(2S)-butan-2-yl]-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propanamide
CID 99626186
ethyl 2-[[3-(trifluoromethyl)cyclohexyl]amino]propanoate
CID 64760017
3,4-dimethyl-N-[3-(trifluoromethyl)cyclohexyl]cyclohexan-1-amine
CID 64746000

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]propan-1-one (CID 129430039) is 1-[(3S)-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](N[C@H]2CCC[C@@H](C(F)(F)F)C2)C1.
What is the InChIKey of 1-[(3S)-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is ZTKWALOMKQELJY-WOPDTQHZSA-N. The full InChI is InChI=1S/C14H23F3N2O/c1-2-13(20)19-7-6-12(9-19)18-11-5-3-4-10(8-11)14(15,16)17/h10-12,18H,2-9H2,1H3/t10-,11+,12+/m1/s1.
What are the key properties of 1-[(3S)-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 292.34 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129430039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).