tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamate

C16H19ClF2N4O3 — CID 138551957

IUPACtert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C16H19ClF2N4O3/c1-16(2,3)26-15(25)22-11(7-24)9-4-5-10(17)12(6-9)23-14(13(18)19)20-8-21-23/h4-6,8,11,13,24H,7H2,1-3H3,(H,22,25)/t11-/m1/s1
InChIKeyZPDXZXJMIZSMJS-LLVKDONJSA-N
MW388.80 g/mol
LogP3.42
Rot. Bonds5

About tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamate

tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamate (PubChem CID 138551957) has the molecular formula C16H19ClF2N4O3 and a molecular weight of 388.80 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamate
PubChem CID138551957
Molecular FormulaC16H19ClF2N4O3
Molecular Weight388.80 g/mol
Exact Mass388.11
IUPAC Nametert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C16H19ClF2N4O3/c1-16(2,3)26-15(25)22-11(7-24)9-4-5-10(17)12(6-9)23-14(13(18)19)20-8-21-23/h4-6,8,11,13,24H,7H2,1-3H3,(H,22,25)/t11-/m1/s1
InChIKeyZPDXZXJMIZSMJS-LLVKDONJSA-N
XLogP3.42
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.80
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamate (CID 138551957) is tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)c1ccc(Cl)c(-n2ncnc2C(F)F)c1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamate?
The InChIKey is ZPDXZXJMIZSMJS-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19ClF2N4O3/c1-16(2,3)26-15(25)22-11(7-24)9-4-5-10(17)12(6-9)23-14(13(18)19)20-8-21-23/h4-6,8,11,13,24H,7H2,1-3H3,(H,22,25)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamate?
tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamate has a molecular weight of 388.80 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamate is sourced from PubChem (CID 138551957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).