trans-(1S,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid

C18H23FN2O3 — CID 873868

IUPACtrans-(1S,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H23FN2O3/c19-13-5-7-14(8-6-13)20-9-11-21(12-10-20)17(22)15-3-1-2-4-16(15)18(23)24/h5-8,15-16H,1-4,9-12H2,(H,23,24)/t15-,16-/m0/s1
InChIKeySGNMYQZQSHDHLZ-HOTGVXAUSA-N
MW334.39 g/mol
LogP2.37
Rot. Bonds3

About trans-(1S,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 873868) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID873868
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Nametrans-(1S,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H23FN2O3/c19-13-5-7-14(8-6-13)20-9-11-21(12-10-20)17(22)15-3-1-2-4-16(15)18(23)24/h5-8,15-16H,1-4,9-12H2,(H,23,24)/t15-,16-/m0/s1
InChIKeySGNMYQZQSHDHLZ-HOTGVXAUSA-N
XLogP2.37
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 873866
2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 2886463
2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 2933500
cis-(1R,2S)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 7308003
(1S,6S)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 690857
2-[4-(2-carboxycyclohexanecarbonyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 4025165
[4-(4-fluorophenyl)piperazin-1-yl]-(1-phenylpiperidin-4-yl)methanone
CID 17152277
[4-(4-fluorophenyl)piperazin-1-yl]-piperidin-2-ylmethanone;dihydrochloride
CID 119827491
(2-hydroxycyclopentyl)-(4-phenylpiperazin-1-yl)methanone
CID 110013572
[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 94525636
(1S,2S,3R,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 7045423
(1S,2R,3S,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11879929

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 873868) is trans-(1S,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of trans-(1S,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is SGNMYQZQSHDHLZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H23FN2O3/c19-13-5-7-14(8-6-13)20-9-11-21(12-10-20)17(22)15-3-1-2-4-16(15)18(23)24/h5-8,15-16H,1-4,9-12H2,(H,23,24)/t15-,16-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 334.39 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 873868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).