cis-(1S,3S)-3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

C21H29FN2O3 — CID 97426933

IUPACcis-(1S,3S)-3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)N2CCN(Cc3ccc(F)cc3)CC2)CC[C@]1(C)C(=O)O
InChIInChI=1S/C21H29FN2O3/c1-20(2)17(8-9-21(20,3)19(26)27)18(25)24-12-10-23(11-13-24)14-15-4-6-16(22)7-5-15/h4-7,17H,8-14H2,1-3H3,(H,26,27)/t17-,21-/m1/s1
InChIKeyHFUAESWMTIGHCA-DYESRHJHSA-N
MW376.47 g/mol
LogP3.00
Rot. Bonds4

About cis-(1S,3S)-3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

cis-(1S,3S)-3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 97426933) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is cis-(1S,3S)-3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID97426933
Molecular FormulaC21H29FN2O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Namecis-(1S,3S)-3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)N2CCN(Cc3ccc(F)cc3)CC2)CC[C@]1(C)C(=O)O
InChIInChI=1S/C21H29FN2O3/c1-20(2)17(8-9-21(20,3)19(26)27)18(25)24-12-10-23(11-13-24)14-15-4-6-16(22)7-5-15/h4-7,17H,8-14H2,1-3H3,(H,26,27)/t17-,21-/m1/s1
InChIKeyHFUAESWMTIGHCA-DYESRHJHSA-N
XLogP3.00
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 97426933) is cis-(1S,3S)-3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is CC1(C)[C@@H](C(=O)N2CCN(Cc3ccc(F)cc3)CC2)CC[C@]1(C)C(=O)O.
What is the InChIKey of cis-(1S,3S)-3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is HFUAESWMTIGHCA-DYESRHJHSA-N. The full InChI is InChI=1S/C21H29FN2O3/c1-20(2)17(8-9-21(20,3)19(26)27)18(25)24-12-10-23(11-13-24)14-15-4-6-16(22)7-5-15/h4-7,17H,8-14H2,1-3H3,(H,26,27)/t17-,21-/m1/s1.
What are the key properties of cis-(1S,3S)-3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
cis-(1S,3S)-3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 376.47 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 97426933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).