tert-butyl N-(1,1-dioxothian-4-yl)-N-[(1R,2S)-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cyclopropyl]carbamate

C27H31F3N2O5S — CID 131743708

IUPACtert-butyl N-(1,1-dioxothian-4-yl)-N-[(1R,2S)-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N(C1CCS(=O)(=O)CC1)[C@@H]1C[C@H]1c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H31F3N2O5S/c1-26(2,3)37-25(34)32(21-11-13-38(35,36)14-12-21)23-16-22(23)17-7-9-18(10-8-17)24(33)31-20-6-4-5-19(15-20)27(28,29)30/h4-10,15,21-23H,11-14,16H2,1-3H3,(H,31,33)/t22-,23+/m0/s1
InChIKeyONEPZZPZYYGRAO-XZOQPEGZSA-N
MW552.62 g/mol
LogP5.63
Rot. Bonds5

About tert-butyl N-(1,1-dioxothian-4-yl)-N-[(1R,2S)-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cyclopropyl]carbamate

tert-butyl N-(1,1-dioxothian-4-yl)-N-[(1R,2S)-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cyclopropyl]carbamate (PubChem CID 131743708) has the molecular formula C27H31F3N2O5S and a molecular weight of 552.62 g/mol. Its IUPAC name is tert-butyl N-(1,1-dioxothian-4-yl)-N-[(1R,2S)-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,1-dioxothian-4-yl)-N-[(1R,2S)-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cyclopropyl]carbamate
PubChem CID131743708
Molecular FormulaC27H31F3N2O5S
Molecular Weight552.62 g/mol
Exact Mass552.19
IUPAC Nametert-butyl N-(1,1-dioxothian-4-yl)-N-[(1R,2S)-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N(C1CCS(=O)(=O)CC1)[C@@H]1C[C@H]1c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H31F3N2O5S/c1-26(2,3)37-25(34)32(21-11-13-38(35,36)14-12-21)23-16-22(23)17-7-9-18(10-8-17)24(33)31-20-6-4-5-19(15-20)27(28,29)30/h4-10,15,21-23H,11-14,16H2,1-3H3,(H,31,33)/t22-,23+/m0/s1
InChIKeyONEPZZPZYYGRAO-XZOQPEGZSA-N
XLogP5.63
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.62
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-N-cyclopropyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043396
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 108989832
3-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 40895078
4-bromo-N-[3-(trifluoromethyl)phenyl]benzamide
CID 788568
4-sulfanyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 107020049
4-propan-2-yloxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 806811
2-methyl-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]propanoic acid
CID 22687485
4-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 887218
1,1-dioxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,4-thiazinane-4-carboxamide
CID 56583962
4-hydrazinyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 62238140
3-[(4-acetamidobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46513546
4-methylsulfinyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 51191508

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,1-dioxothian-4-yl)-N-[(1R,2S)-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-(1,1-dioxothian-4-yl)-N-[(1R,2S)-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cyclopropyl]carbamate (CID 131743708) is tert-butyl N-(1,1-dioxothian-4-yl)-N-[(1R,2S)-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-(1,1-dioxothian-4-yl)-N-[(1R,2S)-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-(1,1-dioxothian-4-yl)-N-[(1R,2S)-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cyclopropyl]carbamate is CC(C)(C)OC(=O)N(C1CCS(=O)(=O)CC1)[C@@H]1C[C@H]1c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of tert-butyl N-(1,1-dioxothian-4-yl)-N-[(1R,2S)-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cyclopropyl]carbamate?
The InChIKey is ONEPZZPZYYGRAO-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H31F3N2O5S/c1-26(2,3)37-25(34)32(21-11-13-38(35,36)14-12-21)23-16-22(23)17-7-9-18(10-8-17)24(33)31-20-6-4-5-19(15-20)27(28,29)30/h4-10,15,21-23H,11-14,16H2,1-3H3,(H,31,33)/t22-,23+/m0/s1.
What are the key properties of tert-butyl N-(1,1-dioxothian-4-yl)-N-[(1R,2S)-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cyclopropyl]carbamate?
tert-butyl N-(1,1-dioxothian-4-yl)-N-[(1R,2S)-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cyclopropyl]carbamate has a molecular weight of 552.62 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,1-dioxothian-4-yl)-N-[(1R,2S)-2-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cyclopropyl]carbamate is sourced from PubChem (CID 131743708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).