N-[(1S)-1-[2,5-difluoro-4-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxyphenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine

C23H34F2N2O — CID 175256285

IUPACN-[(1S)-1-[2,5-difluoro-4-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxyphenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
SMILESCCC1CC(N[C@@H](C)c2cc(F)c(O[C@H]3C[C@@H](C)CC(C)(C)C3)cc2F)=CN1
InChIInChI=1S/C23H34F2N2O/c1-6-16-8-17(13-26-16)27-15(3)19-9-21(25)22(10-20(19)24)28-18-7-14(2)11-23(4,5)12-18/h9-10,13-16,18,26-27H,6-8,11-12H2,1-5H3/t14-,15+,16?,18+/m1/s1
InChIKeyVJEHQXDFTRJNON-BWUCMLAFSA-N
MW392.53 g/mol
LogP5.82
Rot. Bonds6

About N-[(1S)-1-[2,5-difluoro-4-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxyphenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine

N-[(1S)-1-[2,5-difluoro-4-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxyphenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine (PubChem CID 175256285) has the molecular formula C23H34F2N2O and a molecular weight of 392.53 g/mol. Its IUPAC name is N-[(1S)-1-[2,5-difluoro-4-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxyphenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-[2,5-difluoro-4-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxyphenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
PubChem CID175256285
Molecular FormulaC23H34F2N2O
Molecular Weight392.53 g/mol
Exact Mass392.26
IUPAC NameN-[(1S)-1-[2,5-difluoro-4-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxyphenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
SMILESCCC1CC(N[C@@H](C)c2cc(F)c(O[C@H]3C[C@@H](C)CC(C)(C)C3)cc2F)=CN1
InChIInChI=1S/C23H34F2N2O/c1-6-16-8-17(13-26-16)27-15(3)19-9-21(25)22(10-20(19)24)28-18-7-14(2)11-23(4,5)12-18/h9-10,13-16,18,26-27H,6-8,11-12H2,1-5H3/t14-,15+,16?,18+/m1/s1
InChIKeyVJEHQXDFTRJNON-BWUCMLAFSA-N
XLogP5.82
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.53
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1S)-1-[2,5-difluoro-4-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxyphenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2,5-difluoro-4-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxyphenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The IUPAC name of N-[(1S)-1-[2,5-difluoro-4-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxyphenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine (CID 175256285) is N-[(1S)-1-[2,5-difluoro-4-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxyphenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine.
What is the SMILES notation for N-[(1S)-1-[2,5-difluoro-4-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxyphenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The canonical SMILES for N-[(1S)-1-[2,5-difluoro-4-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxyphenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine is CCC1CC(N[C@@H](C)c2cc(F)c(O[C@H]3C[C@@H](C)CC(C)(C)C3)cc2F)=CN1.
What is the InChIKey of N-[(1S)-1-[2,5-difluoro-4-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxyphenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The InChIKey is VJEHQXDFTRJNON-BWUCMLAFSA-N. The full InChI is InChI=1S/C23H34F2N2O/c1-6-16-8-17(13-26-16)27-15(3)19-9-21(25)22(10-20(19)24)28-18-7-14(2)11-23(4,5)12-18/h9-10,13-16,18,26-27H,6-8,11-12H2,1-5H3/t14-,15+,16?,18+/m1/s1.
What are the key properties of N-[(1S)-1-[2,5-difluoro-4-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxyphenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
N-[(1S)-1-[2,5-difluoro-4-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxyphenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine has a molecular weight of 392.53 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2,5-difluoro-4-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxyphenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine is sourced from PubChem (CID 175256285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).