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

C20H23ClF5N5O4 — CID 138552491

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

tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyloxy]ethyl]carbamate (PubChem CID 138552491) has the molecular formula C20H23ClF5N5O4 and a molecular weight of 527.88 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyloxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyloxy]ethyl]carbamate
• PubChem CID: 138552491
• Molecular Formula: C20H23ClF5N5O4
• Molecular Weight: 527.88 g/mol
• Exact Mass: 527.14
• IUPAC Name: tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyloxy]ethyl]carbamate
• SMILES: C[C@H](NC(=O)OC[C@@H](NC(=O)OC(C)(C)C)c1ccc(Cl)c(-n2ncnc2C(F)F)c1)C(F)(F)F
• InChI: InChI=1S/C20H23ClF5N5O4/c1-10(20(24,25)26)29-17(32)34-8-13(30-18(33)35-19(2,3)4)11-5-6-12(21)14(7-11)31-16(15(22)23)27-9-28-31/h5-7,9-10,13,15H,8H2,1-4H3,(H,29,32)(H,30,33)/t10-,13+/m0/s1
• InChIKey: OENVUWHGENUGQY-GXFFZTMASA-N
• XLogP: 5.10
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.88
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyloxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyloxy]ethyl]carbamate (CID 138552491) is tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyloxy]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-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyloxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyloxy]ethyl]carbamate is C[C@H](NC(=O)OC[C@@H](NC(=O)OC(C)(C)C)c1ccc(Cl)c(-n2ncnc2C(F)F)c1)C(F)(F)F.

What is the InChIKey of tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyloxy]ethyl]carbamate?

The InChIKey is OENVUWHGENUGQY-GXFFZTMASA-N. The full InChI is InChI=1S/C20H23ClF5N5O4/c1-10(20(24,25)26)29-17(32)34-8-13(30-18(33)35-19(2,3)4)11-5-6-12(21)14(7-11)31-16(15(22)23)27-9-28-31/h5-7,9-10,13,15H,8H2,1-4H3,(H,29,32)(H,30,33)/t10-,13+/m0/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-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyloxy]ethyl]carbamate?

tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyloxy]ethyl]carbamate has a molecular weight of 527.88 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyloxy]ethyl]carbamate is sourced from PubChem (CID 138552491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).