N-[(1R,3R)-3-methylsulfanylcyclopentyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide

C14H24F3N3OS — CID 100874221

IUPACN-[(1R,3R)-3-methylsulfanylcyclopentyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
SMILESCS[C@@H]1CC[C@@H](NC(=O)N2CCN([C@@H](C)C(F)(F)F)CC2)C1
InChIInChI=1S/C14H24F3N3OS/c1-10(14(15,16)17)19-5-7-20(8-6-19)13(21)18-11-3-4-12(9-11)22-2/h10-12H,3-9H2,1-2H3,(H,18,21)/t10-,11+,12+/m0/s1
InChIKeyCDOQBMZPEDYPAD-QJPTWQEYSA-N
MW339.43 g/mol
LogP2.55
Rot. Bonds3

About N-[(1R,3R)-3-methylsulfanylcyclopentyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide

N-[(1R,3R)-3-methylsulfanylcyclopentyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide (PubChem CID 100874221) has the molecular formula C14H24F3N3OS and a molecular weight of 339.43 g/mol. Its IUPAC name is N-[(1R,3R)-3-methylsulfanylcyclopentyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,3R)-3-methylsulfanylcyclopentyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
PubChem CID100874221
Molecular FormulaC14H24F3N3OS
Molecular Weight339.43 g/mol
Exact Mass339.16
IUPAC NameN-[(1R,3R)-3-methylsulfanylcyclopentyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
SMILESCS[C@@H]1CC[C@@H](NC(=O)N2CCN([C@@H](C)C(F)(F)F)CC2)C1
InChIInChI=1S/C14H24F3N3OS/c1-10(14(15,16)17)19-5-7-20(8-6-19)13(21)18-11-3-4-12(9-11)22-2/h10-12H,3-9H2,1-2H3,(H,18,21)/t10-,11+,12+/m0/s1
InChIKeyCDOQBMZPEDYPAD-QJPTWQEYSA-N
XLogP2.55
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R)-3-methylsulfanylcyclopentyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-[(1R,3R)-3-methylsulfanylcyclopentyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide (CID 100874221) is N-[(1R,3R)-3-methylsulfanylcyclopentyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(1R,3R)-3-methylsulfanylcyclopentyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[(1R,3R)-3-methylsulfanylcyclopentyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide is CS[C@@H]1CC[C@@H](NC(=O)N2CCN([C@@H](C)C(F)(F)F)CC2)C1.
What is the InChIKey of N-[(1R,3R)-3-methylsulfanylcyclopentyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide?
The InChIKey is CDOQBMZPEDYPAD-QJPTWQEYSA-N. The full InChI is InChI=1S/C14H24F3N3OS/c1-10(14(15,16)17)19-5-7-20(8-6-19)13(21)18-11-3-4-12(9-11)22-2/h10-12H,3-9H2,1-2H3,(H,18,21)/t10-,11+,12+/m0/s1.
What are the key properties of N-[(1R,3R)-3-methylsulfanylcyclopentyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide?
N-[(1R,3R)-3-methylsulfanylcyclopentyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide has a molecular weight of 339.43 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R)-3-methylsulfanylcyclopentyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 100874221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).