[4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(1-adamantyl)carbamate

C25H24ClF3N2O3 — CID 155543274

IUPAC[4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(1-adamantyl)carbamate
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)Oc1ccc(Cl)cc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H24ClF3N2O3/c26-18-3-6-21(20(10-18)22(32)30-19-4-1-17(2-5-19)25(27,28)29)34-23(33)31-24-11-14-7-15(12-24)9-16(8-14)13-24/h1-6,10,14-16H,7-9,11-13H2,(H,30,32)(H,31,33)
InChIKeyHNPGIORXVRIICH-UHFFFAOYSA-N
MW492.93 g/mol
LogP6.67
Rot. Bonds4

About [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(1-adamantyl)carbamate

[4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(1-adamantyl)carbamate (PubChem CID 155543274) has the molecular formula C25H24ClF3N2O3 and a molecular weight of 492.93 g/mol. Its IUPAC name is [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(1-adamantyl)carbamate.

Molecular Properties

Compound Name[4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(1-adamantyl)carbamate
PubChem CID155543274
Molecular FormulaC25H24ClF3N2O3
Molecular Weight492.93 g/mol
Exact Mass492.14
IUPAC Name[4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(1-adamantyl)carbamate
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)Oc1ccc(Cl)cc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H24ClF3N2O3/c26-18-3-6-21(20(10-18)22(32)30-19-4-1-17(2-5-19)25(27,28)29)34-23(33)31-24-11-14-7-15(12-24)9-16(8-14)13-24/h1-6,10,14-16H,7-9,11-13H2,(H,30,32)(H,31,33)
InChIKeyHNPGIORXVRIICH-UHFFFAOYSA-N
XLogP6.67
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.93
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(1-adamantyl)carbamate?
The IUPAC name of [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(1-adamantyl)carbamate (CID 155543274) is [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(1-adamantyl)carbamate.
What is the SMILES notation for [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(1-adamantyl)carbamate?
The canonical SMILES for [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(1-adamantyl)carbamate is O=C(NC12CC3CC(CC(C3)C1)C2)Oc1ccc(Cl)cc1C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(1-adamantyl)carbamate?
The InChIKey is HNPGIORXVRIICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N2O3/c26-18-3-6-21(20(10-18)22(32)30-19-4-1-17(2-5-19)25(27,28)29)34-23(33)31-24-11-14-7-15(12-24)9-16(8-14)13-24/h1-6,10,14-16H,7-9,11-13H2,(H,30,32)(H,31,33).
What are the key properties of [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(1-adamantyl)carbamate?
[4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(1-adamantyl)carbamate has a molecular weight of 492.93 g/mol, XLogP of 6.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(1-adamantyl)carbamate is sourced from PubChem (CID 155543274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).