[2-[1-[4-propan-2-yl-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]phenyl]propan-2-yl]phenyl] N-(2-naphthalen-2-ylethyl)carbamate

C41H41F3N2O4 — CID 123854291

IUPAC[2-[1-[4-propan-2-yl-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]phenyl]propan-2-yl]phenyl] N-(2-naphthalen-2-ylethyl)carbamate
SMILESCC(C)c1ccc(CC(C)c2ccccc2OC(=O)NCCc2ccc3ccccc3c2)cc1OC(=O)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C41H41F3N2O4/c1-27(2)35-19-15-31(26-38(35)50-40(48)45-22-20-29-13-17-34(18-14-29)41(42,43)44)24-28(3)36-10-6-7-11-37(36)49-39(47)46-23-21-30-12-16-32-8-4-5-9-33(32)25-30/h4-19,25-28H,20-24H2,1-3H3,(H,45,48)(H,46,47)
InChIKeyXEFYZMVCRGAYRD-UHFFFAOYSA-N
MW682.78 g/mol
LogP9.99
Rot. Bonds12

About [2-[1-[4-propan-2-yl-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]phenyl]propan-2-yl]phenyl] N-(2-naphthalen-2-ylethyl)carbamate

[2-[1-[4-propan-2-yl-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]phenyl]propan-2-yl]phenyl] N-(2-naphthalen-2-ylethyl)carbamate (PubChem CID 123854291) has the molecular formula C41H41F3N2O4 and a molecular weight of 682.78 g/mol. Its IUPAC name is [2-[1-[4-propan-2-yl-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]phenyl]propan-2-yl]phenyl] N-(2-naphthalen-2-ylethyl)carbamate.

Molecular Properties

Compound Name[2-[1-[4-propan-2-yl-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]phenyl]propan-2-yl]phenyl] N-(2-naphthalen-2-ylethyl)carbamate
PubChem CID123854291
Molecular FormulaC41H41F3N2O4
Molecular Weight682.78 g/mol
Exact Mass682.30
IUPAC Name[2-[1-[4-propan-2-yl-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]phenyl]propan-2-yl]phenyl] N-(2-naphthalen-2-ylethyl)carbamate
SMILESCC(C)c1ccc(CC(C)c2ccccc2OC(=O)NCCc2ccc3ccccc3c2)cc1OC(=O)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C41H41F3N2O4/c1-27(2)35-19-15-31(26-38(35)50-40(48)45-22-20-29-13-17-34(18-14-29)41(42,43)44)24-28(3)36-10-6-7-11-37(36)49-39(47)46-23-21-30-12-16-32-8-4-5-9-33(32)25-30/h4-19,25-28H,20-24H2,1-3H3,(H,45,48)(H,46,47)
InChIKeyXEFYZMVCRGAYRD-UHFFFAOYSA-N
XLogP9.99
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.78
LogP ≤ 59.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-propan-2-yl-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]phenyl]propan-2-yl]phenyl] N-(2-naphthalen-2-ylethyl)carbamate?
The IUPAC name of [2-[1-[4-propan-2-yl-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]phenyl]propan-2-yl]phenyl] N-(2-naphthalen-2-ylethyl)carbamate (CID 123854291) is [2-[1-[4-propan-2-yl-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]phenyl]propan-2-yl]phenyl] N-(2-naphthalen-2-ylethyl)carbamate.
What is the SMILES notation for [2-[1-[4-propan-2-yl-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]phenyl]propan-2-yl]phenyl] N-(2-naphthalen-2-ylethyl)carbamate?
The canonical SMILES for [2-[1-[4-propan-2-yl-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]phenyl]propan-2-yl]phenyl] N-(2-naphthalen-2-ylethyl)carbamate is CC(C)c1ccc(CC(C)c2ccccc2OC(=O)NCCc2ccc3ccccc3c2)cc1OC(=O)NCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-[1-[4-propan-2-yl-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]phenyl]propan-2-yl]phenyl] N-(2-naphthalen-2-ylethyl)carbamate?
The InChIKey is XEFYZMVCRGAYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41F3N2O4/c1-27(2)35-19-15-31(26-38(35)50-40(48)45-22-20-29-13-17-34(18-14-29)41(42,43)44)24-28(3)36-10-6-7-11-37(36)49-39(47)46-23-21-30-12-16-32-8-4-5-9-33(32)25-30/h4-19,25-28H,20-24H2,1-3H3,(H,45,48)(H,46,47).
What are the key properties of [2-[1-[4-propan-2-yl-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]phenyl]propan-2-yl]phenyl] N-(2-naphthalen-2-ylethyl)carbamate?
[2-[1-[4-propan-2-yl-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]phenyl]propan-2-yl]phenyl] N-(2-naphthalen-2-ylethyl)carbamate has a molecular weight of 682.78 g/mol, XLogP of 9.99, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[4-propan-2-yl-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]phenyl]propan-2-yl]phenyl] N-(2-naphthalen-2-ylethyl)carbamate is sourced from PubChem (CID 123854291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).