cyclopropyl N-[2-amino-3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]carbamate

C17H16F4N4O2 — CID 146202053

IUPACcyclopropyl N-[2-amino-3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]carbamate
SMILESNc1c(NC(=O)OC2CC2)ccc(NCc2ccc(C(F)(F)F)nc2)c1F
InChIInChI=1S/C17H16F4N4O2/c18-14-11(23-7-9-1-6-13(24-8-9)17(19,20)21)4-5-12(15(14)22)25-16(26)27-10-2-3-10/h1,4-6,8,10,23H,2-3,7,22H2,(H,25,26)
InChIKeyJLYIVYBFPIUTEX-UHFFFAOYSA-N
MW384.33 g/mol
LogP4.14
Rot. Bonds5

About cyclopropyl N-[2-amino-3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]carbamate

cyclopropyl N-[2-amino-3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]carbamate (PubChem CID 146202053) has the molecular formula C17H16F4N4O2 and a molecular weight of 384.33 g/mol. Its IUPAC name is cyclopropyl N-[2-amino-3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]carbamate.

Molecular Properties

Compound Namecyclopropyl N-[2-amino-3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]carbamate
PubChem CID146202053
Molecular FormulaC17H16F4N4O2
Molecular Weight384.33 g/mol
Exact Mass384.12
IUPAC Namecyclopropyl N-[2-amino-3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]carbamate
SMILESNc1c(NC(=O)OC2CC2)ccc(NCc2ccc(C(F)(F)F)nc2)c1F
InChIInChI=1S/C17H16F4N4O2/c18-14-11(23-7-9-1-6-13(24-8-9)17(19,20)21)4-5-12(15(14)22)25-16(26)27-10-2-3-10/h1,4-6,8,10,23H,2-3,7,22H2,(H,25,26)
InChIKeyJLYIVYBFPIUTEX-UHFFFAOYSA-N
XLogP4.14
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl N-[2-amino-3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]carbamate?
The IUPAC name of cyclopropyl N-[2-amino-3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]carbamate (CID 146202053) is cyclopropyl N-[2-amino-3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]carbamate.
What is the SMILES notation for cyclopropyl N-[2-amino-3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]carbamate?
The canonical SMILES for cyclopropyl N-[2-amino-3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]carbamate is Nc1c(NC(=O)OC2CC2)ccc(NCc2ccc(C(F)(F)F)nc2)c1F.
What is the InChIKey of cyclopropyl N-[2-amino-3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]carbamate?
The InChIKey is JLYIVYBFPIUTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N4O2/c18-14-11(23-7-9-1-6-13(24-8-9)17(19,20)21)4-5-12(15(14)22)25-16(26)27-10-2-3-10/h1,4-6,8,10,23H,2-3,7,22H2,(H,25,26).
What are the key properties of cyclopropyl N-[2-amino-3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]carbamate?
cyclopropyl N-[2-amino-3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]carbamate has a molecular weight of 384.33 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl N-[2-amino-3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]phenyl]carbamate is sourced from PubChem (CID 146202053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).