[1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipropylamino)-5-(trifluoromethoxy)phenyl]propan-2-yl] carbamate

C25H27F9N2O3 — CID 152565496

IUPAC[1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipropylamino)-5-(trifluoromethoxy)phenyl]propan-2-yl] carbamate
SMILESCCCN(CCC)c1ccc(OC(F)(F)F)cc1CC(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OC(N)=O
InChIInChI=1S/C25H27F9N2O3/c1-3-7-36(8-4-2)21-6-5-19(39-25(32,33)34)12-16(21)13-20(38-22(35)37)11-15-9-17(23(26,27)28)14-18(10-15)24(29,30)31/h5-6,9-10,12,14,20H,3-4,7-8,11,13H2,1-2H3,(H2,35,37)
InChIKeyYQJWJBMLZPZLMQ-UHFFFAOYSA-N
MW574.48 g/mol
LogP7.50
Rot. Bonds11

About [1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipropylamino)-5-(trifluoromethoxy)phenyl]propan-2-yl] carbamate

[1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipropylamino)-5-(trifluoromethoxy)phenyl]propan-2-yl] carbamate (PubChem CID 152565496) has the molecular formula C25H27F9N2O3 and a molecular weight of 574.48 g/mol. Its IUPAC name is [1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipropylamino)-5-(trifluoromethoxy)phenyl]propan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipropylamino)-5-(trifluoromethoxy)phenyl]propan-2-yl] carbamate
PubChem CID152565496
Molecular FormulaC25H27F9N2O3
Molecular Weight574.48 g/mol
Exact Mass574.19
IUPAC Name[1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipropylamino)-5-(trifluoromethoxy)phenyl]propan-2-yl] carbamate
SMILESCCCN(CCC)c1ccc(OC(F)(F)F)cc1CC(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OC(N)=O
InChIInChI=1S/C25H27F9N2O3/c1-3-7-36(8-4-2)21-6-5-19(39-25(32,33)34)12-16(21)13-20(38-22(35)37)11-15-9-17(23(26,27)28)14-18(10-15)24(29,30)31/h5-6,9-10,12,14,20H,3-4,7-8,11,13H2,1-2H3,(H2,35,37)
InChIKeyYQJWJBMLZPZLMQ-UHFFFAOYSA-N
XLogP7.50
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.48
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipropylamino)-5-(trifluoromethoxy)phenyl]propan-2-yl] carbamate?
The IUPAC name of [1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipropylamino)-5-(trifluoromethoxy)phenyl]propan-2-yl] carbamate (CID 152565496) is [1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipropylamino)-5-(trifluoromethoxy)phenyl]propan-2-yl] carbamate.
What is the SMILES notation for [1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipropylamino)-5-(trifluoromethoxy)phenyl]propan-2-yl] carbamate?
The canonical SMILES for [1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipropylamino)-5-(trifluoromethoxy)phenyl]propan-2-yl] carbamate is CCCN(CCC)c1ccc(OC(F)(F)F)cc1CC(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OC(N)=O.
What is the InChIKey of [1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipropylamino)-5-(trifluoromethoxy)phenyl]propan-2-yl] carbamate?
The InChIKey is YQJWJBMLZPZLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F9N2O3/c1-3-7-36(8-4-2)21-6-5-19(39-25(32,33)34)12-16(21)13-20(38-22(35)37)11-15-9-17(23(26,27)28)14-18(10-15)24(29,30)31/h5-6,9-10,12,14,20H,3-4,7-8,11,13H2,1-2H3,(H2,35,37).
What are the key properties of [1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipropylamino)-5-(trifluoromethoxy)phenyl]propan-2-yl] carbamate?
[1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipropylamino)-5-(trifluoromethoxy)phenyl]propan-2-yl] carbamate has a molecular weight of 574.48 g/mol, XLogP of 7.50, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipropylamino)-5-(trifluoromethoxy)phenyl]propan-2-yl] carbamate is sourced from PubChem (CID 152565496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).