(1S,3R,4R)-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycyclohexane-1-carboxamide

C15H20ClFN2O2 — CID 154820869

IUPAC(1S,3R,4R)-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@@H](C(=O)NCc2ccc(F)cc2Cl)CC[C@H]1N
InChIInChI=1S/C15H20ClFN2O2/c1-21-14-6-9(3-5-13(14)18)15(20)19-8-10-2-4-11(17)7-12(10)16/h2,4,7,9,13-14H,3,5-6,8,18H2,1H3,(H,19,20)/t9-,13+,14+/m0/s1
InChIKeyZKWPFGRLTZHVJH-CUOATXAZSA-N
MW314.79 g/mol
LogP2.24
Rot. Bonds4

About (1S,3R,4R)-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycyclohexane-1-carboxamide

(1S,3R,4R)-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycyclohexane-1-carboxamide (PubChem CID 154820869) has the molecular formula C15H20ClFN2O2 and a molecular weight of 314.79 g/mol. Its IUPAC name is (1S,3R,4R)-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycyclohexane-1-carboxamide
PubChem CID154820869
Molecular FormulaC15H20ClFN2O2
Molecular Weight314.79 g/mol
Exact Mass314.12
IUPAC Name(1S,3R,4R)-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@@H](C(=O)NCc2ccc(F)cc2Cl)CC[C@H]1N
InChIInChI=1S/C15H20ClFN2O2/c1-21-14-6-9(3-5-13(14)18)15(20)19-8-10-2-4-11(17)7-12(10)16/h2,4,7,9,13-14H,3,5-6,8,18H2,1H3,(H,19,20)/t9-,13+,14+/m0/s1
InChIKeyZKWPFGRLTZHVJH-CUOATXAZSA-N
XLogP2.24
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 52.24
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-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycyclohexane-1-carboxamide (CID 154820869) is (1S,3R,4R)-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycyclohexane-1-carboxamide is CO[C@@H]1C[C@@H](C(=O)NCc2ccc(F)cc2Cl)CC[C@H]1N.
What is the InChIKey of (1S,3R,4R)-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycyclohexane-1-carboxamide?
The InChIKey is ZKWPFGRLTZHVJH-CUOATXAZSA-N. The full InChI is InChI=1S/C15H20ClFN2O2/c1-21-14-6-9(3-5-13(14)18)15(20)19-8-10-2-4-11(17)7-12(10)16/h2,4,7,9,13-14H,3,5-6,8,18H2,1H3,(H,19,20)/t9-,13+,14+/m0/s1.
What are the key properties of (1S,3R,4R)-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycyclohexane-1-carboxamide?
(1S,3R,4R)-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycyclohexane-1-carboxamide has a molecular weight of 314.79 g/mol, XLogP of 2.24, 4 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-[(2-chloro-4-fluorophenyl)methyl]-3-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 154820869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).