trans-(1S,3S)-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-(2-hydroxyethyl)cyclohexane-1-carboxamide

C16H22FNO3 — CID 91764221

IUPACtrans-(1S,3S)-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-(2-hydroxyethyl)cyclohexane-1-carboxamide
SMILESO=C([C@H]1CCC[C@H](O)C1)N(CCO)Cc1ccccc1F
InChIInChI=1S/C16H22FNO3/c17-15-7-2-1-4-13(15)11-18(8-9-19)16(21)12-5-3-6-14(20)10-12/h1-2,4,7,12,14,19-20H,3,5-6,8-11H2/t12-,14-/m0/s1
InChIKeyFQNYDWDGNAQWDH-JSGCOSHPSA-N
MW295.35 g/mol
LogP1.70
Rot. Bonds5

About trans-(1S,3S)-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-(2-hydroxyethyl)cyclohexane-1-carboxamide

trans-(1S,3S)-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-(2-hydroxyethyl)cyclohexane-1-carboxamide (PubChem CID 91764221) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is trans-(1S,3S)-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-(2-hydroxyethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-(2-hydroxyethyl)cyclohexane-1-carboxamide
PubChem CID91764221
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Nametrans-(1S,3S)-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-(2-hydroxyethyl)cyclohexane-1-carboxamide
SMILESO=C([C@H]1CCC[C@H](O)C1)N(CCO)Cc1ccccc1F
InChIInChI=1S/C16H22FNO3/c17-15-7-2-1-4-13(15)11-18(8-9-19)16(21)12-5-3-6-14(20)10-12/h1-2,4,7,12,14,19-20H,3,5-6,8-11H2/t12-,14-/m0/s1
InChIKeyFQNYDWDGNAQWDH-JSGCOSHPSA-N
XLogP1.70
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-(2-hydroxyethyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-(2-hydroxyethyl)cyclohexane-1-carboxamide (CID 91764221) is trans-(1S,3S)-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-(2-hydroxyethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-(2-hydroxyethyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-(2-hydroxyethyl)cyclohexane-1-carboxamide is O=C([C@H]1CCC[C@H](O)C1)N(CCO)Cc1ccccc1F.
What is the InChIKey of trans-(1S,3S)-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-(2-hydroxyethyl)cyclohexane-1-carboxamide?
The InChIKey is FQNYDWDGNAQWDH-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H22FNO3/c17-15-7-2-1-4-13(15)11-18(8-9-19)16(21)12-5-3-6-14(20)10-12/h1-2,4,7,12,14,19-20H,3,5-6,8-11H2/t12-,14-/m0/s1.
What are the key properties of trans-(1S,3S)-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-(2-hydroxyethyl)cyclohexane-1-carboxamide?
trans-(1S,3S)-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-(2-hydroxyethyl)cyclohexane-1-carboxamide has a molecular weight of 295.35 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-(2-hydroxyethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 91764221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).