(1S,3R,4R)-4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide

C17H24ClFN2O2 — CID 154818653

IUPAC(1S,3R,4R)-4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(F)c(Cl)c2)CC[C@H]1N
InChIInChI=1S/C17H24ClFN2O2/c1-2-7-23-16-9-12(4-6-15(16)20)17(22)21-10-11-3-5-14(19)13(18)8-11/h3,5,8,12,15-16H,2,4,6-7,9-10,20H2,1H3,(H,21,22)/t12-,15+,16+/m0/s1
InChIKeyBKQLIWATOOGZMK-APHBMKBZSA-N
MW342.84 g/mol
LogP3.02
Rot. Bonds6

About (1S,3R,4R)-4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide

(1S,3R,4R)-4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide (PubChem CID 154818653) has the molecular formula C17H24ClFN2O2 and a molecular weight of 342.84 g/mol. Its IUPAC name is (1S,3R,4R)-4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide
PubChem CID154818653
Molecular FormulaC17H24ClFN2O2
Molecular Weight342.84 g/mol
Exact Mass342.15
IUPAC Name(1S,3R,4R)-4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(F)c(Cl)c2)CC[C@H]1N
InChIInChI=1S/C17H24ClFN2O2/c1-2-7-23-16-9-12(4-6-15(16)20)17(22)21-10-11-3-5-14(19)13(18)8-11/h3,5,8,12,15-16H,2,4,6-7,9-10,20H2,1H3,(H,21,22)/t12-,15+,16+/m0/s1
InChIKeyBKQLIWATOOGZMK-APHBMKBZSA-N
XLogP3.02
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.84
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide (CID 154818653) is (1S,3R,4R)-4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide is CCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(F)c(Cl)c2)CC[C@H]1N.
What is the InChIKey of (1S,3R,4R)-4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide?
The InChIKey is BKQLIWATOOGZMK-APHBMKBZSA-N. The full InChI is InChI=1S/C17H24ClFN2O2/c1-2-7-23-16-9-12(4-6-15(16)20)17(22)21-10-11-3-5-14(19)13(18)8-11/h3,5,8,12,15-16H,2,4,6-7,9-10,20H2,1H3,(H,21,22)/t12-,15+,16+/m0/s1.
What are the key properties of (1S,3R,4R)-4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide?
(1S,3R,4R)-4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide has a molecular weight of 342.84 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide is sourced from PubChem (CID 154818653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).