[(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

C16H15ClF5N5O2 — CID 138551901

IUPAC[(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESN[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-c2ncnn2C(F)F)c1
InChIInChI=1S/C16H15ClF5N5O2/c17-10-2-1-8(5-9(10)12-24-7-25-27(12)13(18)19)11(23)6-29-14(28)26-15(3-4-15)16(20,21)22/h1-2,5,7,11,13H,3-4,6,23H2,(H,26,28)/t11-/m1/s1
InChIKeyLWLJSDPFOZRLAP-LLVKDONJSA-N
MW439.77 g/mol
LogP3.81
Rot. Bonds6

About [(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

[(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 138551901) has the molecular formula C16H15ClF5N5O2 and a molecular weight of 439.77 g/mol. Its IUPAC name is [(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

Compound Name[(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
PubChem CID138551901
Molecular FormulaC16H15ClF5N5O2
Molecular Weight439.77 g/mol
Exact Mass439.08
IUPAC Name[(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESN[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-c2ncnn2C(F)F)c1
InChIInChI=1S/C16H15ClF5N5O2/c17-10-2-1-8(5-9(10)12-24-7-25-27(12)13(18)19)11(23)6-29-14(28)26-15(3-4-15)16(20,21)22/h1-2,5,7,11,13H,3-4,6,23H2,(H,26,28)/t11-/m1/s1
InChIKeyLWLJSDPFOZRLAP-LLVKDONJSA-N
XLogP3.81
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.77
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The IUPAC name of [(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 138551901) is [(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.
What is the SMILES notation for [(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The canonical SMILES for [(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is N[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-c2ncnn2C(F)F)c1.
What is the InChIKey of [(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The InChIKey is LWLJSDPFOZRLAP-LLVKDONJSA-N. The full InChI is InChI=1S/C16H15ClF5N5O2/c17-10-2-1-8(5-9(10)12-24-7-25-27(12)13(18)19)11(23)6-29-14(28)26-15(3-4-15)16(20,21)22/h1-2,5,7,11,13H,3-4,6,23H2,(H,26,28)/t11-/m1/s1.
What are the key properties of [(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
[(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 439.77 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 138551901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).