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

C22H21ClF4N4O3 — CID 138552070

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

tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethyl]carbamate (PubChem CID 138552070) has the molecular formula C22H21ClF4N4O3 and a molecular weight of 500.88 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethyl]carbamate
• PubChem CID: 138552070
• Molecular Formula: C22H21ClF4N4O3
• Molecular Weight: 500.88 g/mol
• Exact Mass: 500.12
• IUPAC Name: tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](COc1ccc(F)cc1F)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
• InChI: InChI=1S/C22H21ClF4N4O3/c1-22(2,3)34-21(32)30-16(10-33-18-7-5-13(24)9-15(18)25)12-4-6-14(23)17(8-12)31-20(19(26)27)28-11-29-31/h4-9,11,16,19H,10H2,1-3H3,(H,30,32)/t16-/m1/s1
• InChIKey: SBNCHVNABYIYBJ-MRXNPFEDSA-N
• XLogP: 5.78
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.88
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2,4-difluorophenoxy)ethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethyl]carbamate (CID 138552070) is tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethyl]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-(2,4-difluorophenoxy)ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethyl]carbamate is CC(C)(C)OC(=O)N[C@H](COc1ccc(F)cc1F)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-(2,4-difluorophenoxy)ethyl]carbamate?

The InChIKey is SBNCHVNABYIYBJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21ClF4N4O3/c1-22(2,3)34-21(32)30-16(10-33-18-7-5-13(24)9-15(18)25)12-4-6-14(23)17(8-12)31-20(19(26)27)28-11-29-31/h4-9,11,16,19H,10H2,1-3H3,(H,30,32)/t16-/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-(2,4-difluorophenoxy)ethyl]carbamate?

tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(2,4-difluorophenoxy)ethyl]carbamate has a molecular weight of 500.88 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 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-(2,4-difluorophenoxy)ethyl]carbamate is sourced from PubChem (CID 138552070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).