cyclopropyl N-[2-amino-3-fluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate

C17H15F5N4O2 — CID 146202054

IUPACcyclopropyl N-[2-amino-3-fluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate
SMILESNc1c(NC(=O)OC2CC2)ccc(NCc2ncc(C(F)(F)F)cc2F)c1F
InChIInChI=1S/C17H15F5N4O2/c18-10-5-8(17(20,21)22)6-24-13(10)7-25-11-3-4-12(15(23)14(11)19)26-16(27)28-9-1-2-9/h3-6,9,25H,1-2,7,23H2,(H,26,27)
InChIKeyPJPHQSYTPAIOSF-UHFFFAOYSA-N
MW402.32 g/mol
LogP4.28
Rot. Bonds5

About cyclopropyl N-[2-amino-3-fluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate

cyclopropyl N-[2-amino-3-fluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate (PubChem CID 146202054) has the molecular formula C17H15F5N4O2 and a molecular weight of 402.32 g/mol. Its IUPAC name is cyclopropyl N-[2-amino-3-fluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate.

Molecular Properties

Compound Namecyclopropyl N-[2-amino-3-fluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate
PubChem CID146202054
Molecular FormulaC17H15F5N4O2
Molecular Weight402.32 g/mol
Exact Mass402.11
IUPAC Namecyclopropyl N-[2-amino-3-fluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate
SMILESNc1c(NC(=O)OC2CC2)ccc(NCc2ncc(C(F)(F)F)cc2F)c1F
InChIInChI=1S/C17H15F5N4O2/c18-10-5-8(17(20,21)22)6-24-13(10)7-25-11-3-4-12(15(23)14(11)19)26-16(27)28-9-1-2-9/h3-6,9,25H,1-2,7,23H2,(H,26,27)
InChIKeyPJPHQSYTPAIOSF-UHFFFAOYSA-N
XLogP4.28
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 54.28
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-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate?
The IUPAC name of cyclopropyl N-[2-amino-3-fluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate (CID 146202054) is cyclopropyl N-[2-amino-3-fluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate.
What is the SMILES notation for cyclopropyl N-[2-amino-3-fluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate?
The canonical SMILES for cyclopropyl N-[2-amino-3-fluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate is Nc1c(NC(=O)OC2CC2)ccc(NCc2ncc(C(F)(F)F)cc2F)c1F.
What is the InChIKey of cyclopropyl N-[2-amino-3-fluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate?
The InChIKey is PJPHQSYTPAIOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F5N4O2/c18-10-5-8(17(20,21)22)6-24-13(10)7-25-11-3-4-12(15(23)14(11)19)26-16(27)28-9-1-2-9/h3-6,9,25H,1-2,7,23H2,(H,26,27).
What are the key properties of cyclopropyl N-[2-amino-3-fluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate?
cyclopropyl N-[2-amino-3-fluoro-4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate has a molecular weight of 402.32 g/mol, XLogP of 4.28, 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-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate is sourced from PubChem (CID 146202054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).