(1S,3R,4R)-3-amino-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-4-propoxycyclohexane-1-carboxamide;hydrochloride

C20H32ClFN2O2 — CID 155940253

IUPAC(1S,3R,4R)-3-amino-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-4-propoxycyclohexane-1-carboxamide;hydrochloride
SMILESCCCO[C@@H]1CC[C@H](C(=O)NC(C)(C)Cc2ccc(F)cc2)C[C@H]1N.Cl
InChIInChI=1S/C20H31FN2O2.ClH/c1-4-11-25-18-10-7-15(12-17(18)22)19(24)23-20(2,3)13-14-5-8-16(21)9-6-14;/h5-6,8-9,15,17-18H,4,7,10-13,22H2,1-3H3,(H,23,24);1H/t15-,17+,18+;/m0./s1
InChIKeySQGWXQWVEVMPFE-FLCXFYETSA-N
MW386.94 g/mol
LogP3.61
Rot. Bonds7

About (1S,3R,4R)-3-amino-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-4-propoxycyclohexane-1-carboxamide;hydrochloride

(1S,3R,4R)-3-amino-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-4-propoxycyclohexane-1-carboxamide;hydrochloride (PubChem CID 155940253) has the molecular formula C20H32ClFN2O2 and a molecular weight of 386.94 g/mol. Its IUPAC name is (1S,3R,4R)-3-amino-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-4-propoxycyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1S,3R,4R)-3-amino-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-4-propoxycyclohexane-1-carboxamide;hydrochloride
PubChem CID155940253
Molecular FormulaC20H32ClFN2O2
Molecular Weight386.94 g/mol
Exact Mass386.21
IUPAC Name(1S,3R,4R)-3-amino-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-4-propoxycyclohexane-1-carboxamide;hydrochloride
SMILESCCCO[C@@H]1CC[C@H](C(=O)NC(C)(C)Cc2ccc(F)cc2)C[C@H]1N.Cl
InChIInChI=1S/C20H31FN2O2.ClH/c1-4-11-25-18-10-7-15(12-17(18)22)19(24)23-20(2,3)13-14-5-8-16(21)9-6-14;/h5-6,8-9,15,17-18H,4,7,10-13,22H2,1-3H3,(H,23,24);1H/t15-,17+,18+;/m0./s1
InChIKeySQGWXQWVEVMPFE-FLCXFYETSA-N
XLogP3.61
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.94
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-amino-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-4-propoxycyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of (1S,3R,4R)-3-amino-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-4-propoxycyclohexane-1-carboxamide;hydrochloride (CID 155940253) is (1S,3R,4R)-3-amino-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-4-propoxycyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for (1S,3R,4R)-3-amino-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-4-propoxycyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for (1S,3R,4R)-3-amino-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-4-propoxycyclohexane-1-carboxamide;hydrochloride is CCCO[C@@H]1CC[C@H](C(=O)NC(C)(C)Cc2ccc(F)cc2)C[C@H]1N.Cl.
What is the InChIKey of (1S,3R,4R)-3-amino-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-4-propoxycyclohexane-1-carboxamide;hydrochloride?
The InChIKey is SQGWXQWVEVMPFE-FLCXFYETSA-N. The full InChI is InChI=1S/C20H31FN2O2.ClH/c1-4-11-25-18-10-7-15(12-17(18)22)19(24)23-20(2,3)13-14-5-8-16(21)9-6-14;/h5-6,8-9,15,17-18H,4,7,10-13,22H2,1-3H3,(H,23,24);1H/t15-,17+,18+;/m0./s1.
What are the key properties of (1S,3R,4R)-3-amino-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-4-propoxycyclohexane-1-carboxamide;hydrochloride?
(1S,3R,4R)-3-amino-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-4-propoxycyclohexane-1-carboxamide;hydrochloride has a molecular weight of 386.94 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-amino-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-4-propoxycyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 155940253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).