cis-(3S,4R)-3-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-4-(methylamino)cyclohexan-1-one

C20H31FN2O — CID 58997690

IUPACcis-(3S,4R)-3-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-4-(methylamino)cyclohexan-1-one
SMILESCCCN(CCCc1ccc(F)cc1)C[C@@H]1CC(=O)CC[C@H]1NC
InChIInChI=1S/C20H31FN2O/c1-3-12-23(13-4-5-16-6-8-18(21)9-7-16)15-17-14-19(24)10-11-20(17)22-2/h6-9,17,20,22H,3-5,10-15H2,1-2H3/t17-,20+/m0/s1
InChIKeyCCKRQPKHIBTQMT-FXAWDEMLSA-N
MW334.48 g/mol
LogP3.43
Rot. Bonds9

About cis-(3S,4R)-3-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-4-(methylamino)cyclohexan-1-one

cis-(3S,4R)-3-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-4-(methylamino)cyclohexan-1-one (PubChem CID 58997690) has the molecular formula C20H31FN2O and a molecular weight of 334.48 g/mol. Its IUPAC name is cis-(3S,4R)-3-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-4-(methylamino)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(3S,4R)-3-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-4-(methylamino)cyclohexan-1-one
PubChem CID58997690
Molecular FormulaC20H31FN2O
Molecular Weight334.48 g/mol
Exact Mass334.24
IUPAC Namecis-(3S,4R)-3-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-4-(methylamino)cyclohexan-1-one
SMILESCCCN(CCCc1ccc(F)cc1)C[C@@H]1CC(=O)CC[C@H]1NC
InChIInChI=1S/C20H31FN2O/c1-3-12-23(13-4-5-16-6-8-18(21)9-7-16)15-17-14-19(24)10-11-20(17)22-2/h6-9,17,20,22H,3-5,10-15H2,1-2H3/t17-,20+/m0/s1
InChIKeyCCKRQPKHIBTQMT-FXAWDEMLSA-N
XLogP3.43
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(3S,4R)-3-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-4-(methylamino)cyclohexan-1-one?
The IUPAC name of cis-(3S,4R)-3-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-4-(methylamino)cyclohexan-1-one (CID 58997690) is cis-(3S,4R)-3-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-4-(methylamino)cyclohexan-1-one.
What is the SMILES notation for cis-(3S,4R)-3-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-4-(methylamino)cyclohexan-1-one?
The canonical SMILES for cis-(3S,4R)-3-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-4-(methylamino)cyclohexan-1-one is CCCN(CCCc1ccc(F)cc1)C[C@@H]1CC(=O)CC[C@H]1NC.
What is the InChIKey of cis-(3S,4R)-3-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-4-(methylamino)cyclohexan-1-one?
The InChIKey is CCKRQPKHIBTQMT-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H31FN2O/c1-3-12-23(13-4-5-16-6-8-18(21)9-7-16)15-17-14-19(24)10-11-20(17)22-2/h6-9,17,20,22H,3-5,10-15H2,1-2H3/t17-,20+/m0/s1.
What are the key properties of cis-(3S,4R)-3-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-4-(methylamino)cyclohexan-1-one?
cis-(3S,4R)-3-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-4-(methylamino)cyclohexan-1-one has a molecular weight of 334.48 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4R)-3-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-4-(methylamino)cyclohexan-1-one is sourced from PubChem (CID 58997690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).