tert-butyl N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]carbamate

C25H25F6NO3S — CID 19003110

IUPACtert-butyl N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC1=CSC2=CC=CC=C21)COCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H25F6NO3S/c1-23(2,3)35-22(33)32-19(10-16-14-36-21-7-5-4-6-20(16)21)13-34-12-15-8-17(24(26,27)28)11-18(9-15)25(29,30)31/h4-9,11,14,19H,10,12-13H2,1-3H3,(H,32,33)
InChIKeyUSSQKLQRTXVLLQ-UHFFFAOYSA-N
MW533.50 g/mol
LogP7.10
Rot. Bonds9

About tert-butyl N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]carbamate

tert-butyl N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]carbamate (PubChem CID 19003110) has the molecular formula C25H25F6NO3S and a molecular weight of 533.50 g/mol. Its IUPAC name is tert-butyl N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]carbamate
PubChem CID19003110
Molecular FormulaC25H25F6NO3S
Molecular Weight533.50 g/mol
Exact Mass533.15
IUPAC Nametert-butyl N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC1=CSC2=CC=CC=C21)COCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H25F6NO3S/c1-23(2,3)35-22(33)32-19(10-16-14-36-21-7-5-4-6-20(16)21)13-34-12-15-8-17(24(26,27)28)11-18(9-15)25(29,30)31/h4-9,11,14,19H,10,12-13H2,1-3H3,(H,32,33)
InChIKeyUSSQKLQRTXVLLQ-UHFFFAOYSA-N
XLogP7.10
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity704

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.50
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]carbamate (CID 19003110) is tert-butyl N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CC1=CSC2=CC=CC=C21)COCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]carbamate?
The InChIKey is USSQKLQRTXVLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6NO3S/c1-23(2,3)35-22(33)32-19(10-16-14-36-21-7-5-4-6-20(16)21)13-34-12-15-8-17(24(26,27)28)11-18(9-15)25(29,30)31/h4-9,11,14,19H,10,12-13H2,1-3H3,(H,32,33).
What are the key properties of tert-butyl N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]carbamate?
tert-butyl N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]carbamate has a molecular weight of 533.50 g/mol, XLogP of 7.10, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-yl]carbamate is sourced from PubChem (CID 19003110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).