[(1R,2S)-2-(2,5-difluorophenyl)cyclopropyl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone

C16H16F5NO — CID 124607198

IUPAC[(1R,2S)-2-(2,5-difluorophenyl)cyclopropyl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C([C@@H]1C[C@@H]1c1cc(F)ccc1F)N1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C16H16F5NO/c17-10-3-4-14(18)12(6-10)11-7-13(11)15(23)22-5-1-2-9(8-22)16(19,20)21/h3-4,6,9,11,13H,1-2,5,7-8H2/t9-,11+,13+/m0/s1
InChIKeyAMLWCQSWNUXGLV-UFGOTCBOSA-N
MW333.30 g/mol
LogP3.87
Rot. Bonds2

About [(1R,2S)-2-(2,5-difluorophenyl)cyclopropyl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone

[(1R,2S)-2-(2,5-difluorophenyl)cyclopropyl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 124607198) has the molecular formula C16H16F5NO and a molecular weight of 333.30 g/mol. Its IUPAC name is [(1R,2S)-2-(2,5-difluorophenyl)cyclopropyl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2S)-2-(2,5-difluorophenyl)cyclopropyl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID124607198
Molecular FormulaC16H16F5NO
Molecular Weight333.30 g/mol
Exact Mass333.12
IUPAC Name[(1R,2S)-2-(2,5-difluorophenyl)cyclopropyl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C([C@@H]1C[C@@H]1c1cc(F)ccc1F)N1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C16H16F5NO/c17-10-3-4-14(18)12(6-10)11-7-13(11)15(23)22-5-1-2-9(8-22)16(19,20)21/h3-4,6,9,11,13H,1-2,5,7-8H2/t9-,11+,13+/m0/s1
InChIKeyAMLWCQSWNUXGLV-UFGOTCBOSA-N
XLogP3.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[(1R,2R)-2-(2,5-difluorophenyl)cyclopropyl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 124607197
3-[(3S)-1-[(1R,2S)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 124700558
(3R)-1-[(1R,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]-N-ethylpiperidine-3-carboxamide
CID 129428796
[(1R,2S)-2-(2,5-difluorophenyl)cyclopropyl]-[(3R)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95776393
[2-(2,5-difluorophenyl)cyclopropyl]-piperazin-1-ylmethanone
CID 119401469
[2-(2,5-difluorophenyl)cyclopropyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401468
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[(1S,2R)-2-(2,5-difluorophenyl)cyclopropyl]methanone
CID 125147004
trans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxamide
CID 129348570
(2-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 63110249
(5-amino-2-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 61101822
trans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 51888164
cis-(1S,2R)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 51888162

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(2,5-difluorophenyl)cyclopropyl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of [(1R,2S)-2-(2,5-difluorophenyl)cyclopropyl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone (CID 124607198) is [(1R,2S)-2-(2,5-difluorophenyl)cyclopropyl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1R,2S)-2-(2,5-difluorophenyl)cyclopropyl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for [(1R,2S)-2-(2,5-difluorophenyl)cyclopropyl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone is O=C([C@@H]1C[C@@H]1c1cc(F)ccc1F)N1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of [(1R,2S)-2-(2,5-difluorophenyl)cyclopropyl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is AMLWCQSWNUXGLV-UFGOTCBOSA-N. The full InChI is InChI=1S/C16H16F5NO/c17-10-3-4-14(18)12(6-10)11-7-13(11)15(23)22-5-1-2-9(8-22)16(19,20)21/h3-4,6,9,11,13H,1-2,5,7-8H2/t9-,11+,13+/m0/s1.
What are the key properties of [(1R,2S)-2-(2,5-difluorophenyl)cyclopropyl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone?
[(1R,2S)-2-(2,5-difluorophenyl)cyclopropyl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 333.30 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(2,5-difluorophenyl)cyclopropyl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 124607198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).