[4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]-[(2,4,5-trifluorophenyl)methyl]carbamic acid

C24H35F3N2O3 — CID 22567757

IUPAC[4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]-[(2,4,5-trifluorophenyl)methyl]carbamic acid
SMILESO=C(O)N(Cc1cc(F)c(F)cc1F)C1CCC(OCCCCCCN2CCCC2)CC1
InChIInChI=1S/C24H35F3N2O3/c25-21-16-23(27)22(26)15-18(21)17-29(24(30)31)19-7-9-20(10-8-19)32-14-6-2-1-3-11-28-12-4-5-13-28/h15-16,19-20H,1-14,17H2,(H,30,31)
InChIKeyJDLQURJANWEERJ-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.57
Rot. Bonds11

About [4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]-[(2,4,5-trifluorophenyl)methyl]carbamic acid

[4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]-[(2,4,5-trifluorophenyl)methyl]carbamic acid (PubChem CID 22567757) has the molecular formula C24H35F3N2O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is [4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]-[(2,4,5-trifluorophenyl)methyl]carbamic acid.

Molecular Properties

Compound Name[4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]-[(2,4,5-trifluorophenyl)methyl]carbamic acid
PubChem CID22567757
Molecular FormulaC24H35F3N2O3
Molecular Weight456.55 g/mol
Exact Mass456.26
IUPAC Name[4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]-[(2,4,5-trifluorophenyl)methyl]carbamic acid
SMILESO=C(O)N(Cc1cc(F)c(F)cc1F)C1CCC(OCCCCCCN2CCCC2)CC1
InChIInChI=1S/C24H35F3N2O3/c25-21-16-23(27)22(26)15-18(21)17-29(24(30)31)19-7-9-20(10-8-19)32-14-6-2-1-3-11-28-12-4-5-13-28/h15-16,19-20H,1-14,17H2,(H,30,31)
InChIKeyJDLQURJANWEERJ-UHFFFAOYSA-N
XLogP5.57
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]-[(2,4,5-trifluorophenyl)methyl]carbamic acid?
The IUPAC name of [4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]-[(2,4,5-trifluorophenyl)methyl]carbamic acid (CID 22567757) is [4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]-[(2,4,5-trifluorophenyl)methyl]carbamic acid.
What is the SMILES notation for [4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]-[(2,4,5-trifluorophenyl)methyl]carbamic acid?
The canonical SMILES for [4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]-[(2,4,5-trifluorophenyl)methyl]carbamic acid is O=C(O)N(Cc1cc(F)c(F)cc1F)C1CCC(OCCCCCCN2CCCC2)CC1.
What is the InChIKey of [4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]-[(2,4,5-trifluorophenyl)methyl]carbamic acid?
The InChIKey is JDLQURJANWEERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F3N2O3/c25-21-16-23(27)22(26)15-18(21)17-29(24(30)31)19-7-9-20(10-8-19)32-14-6-2-1-3-11-28-12-4-5-13-28/h15-16,19-20H,1-14,17H2,(H,30,31).
What are the key properties of [4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]-[(2,4,5-trifluorophenyl)methyl]carbamic acid?
[4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]-[(2,4,5-trifluorophenyl)methyl]carbamic acid has a molecular weight of 456.55 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]-[(2,4,5-trifluorophenyl)methyl]carbamic acid is sourced from PubChem (CID 22567757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).