benzyl N-[[1-[4-[[5-chloro-2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamate

C32H24ClF6N3O6S — CID 170784636

IUPACbenzyl N-[[1-[4-[[5-chloro-2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCS(=O)(=NC(=O)OCc1ccccc1)C1(c2cc(NC(=O)c3cc(Cl)c(C(F)(F)F)cc3Oc3ccc(OC(F)(F)F)cc3)ccn2)CC1
InChIInChI=1S/C32H24ClF6N3O6S/c1-49(45,42-29(44)46-18-19-5-3-2-4-6-19)30(12-13-30)27-15-20(11-14-40-27)41-28(43)23-16-25(33)24(31(34,35)36)17-26(23)47-21-7-9-22(10-8-21)48-32(37,38)39/h2-11,14-17H,12-13,18H2,1H3,(H,40,41,43)
InChIKeyKLLNFTACJCYASG-UHFFFAOYSA-N
MW728.07 g/mol
LogP9.12
Rot. Bonds9

About benzyl N-[[1-[4-[[5-chloro-2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamate

benzyl N-[[1-[4-[[5-chloro-2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 170784636) has the molecular formula C32H24ClF6N3O6S and a molecular weight of 728.07 g/mol. Its IUPAC name is benzyl N-[[1-[4-[[5-chloro-2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[[1-[4-[[5-chloro-2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID170784636
Molecular FormulaC32H24ClF6N3O6S
Molecular Weight728.07 g/mol
Exact Mass727.10
IUPAC Namebenzyl N-[[1-[4-[[5-chloro-2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCS(=O)(=NC(=O)OCc1ccccc1)C1(c2cc(NC(=O)c3cc(Cl)c(C(F)(F)F)cc3Oc3ccc(OC(F)(F)F)cc3)ccn2)CC1
InChIInChI=1S/C32H24ClF6N3O6S/c1-49(45,42-29(44)46-18-19-5-3-2-4-6-19)30(12-13-30)27-15-20(11-14-40-27)41-28(43)23-16-25(33)24(31(34,35)36)17-26(23)47-21-7-9-22(10-8-21)48-32(37,38)39/h2-11,14-17H,12-13,18H2,1H3,(H,40,41,43)
InChIKeyKLLNFTACJCYASG-UHFFFAOYSA-N
XLogP9.12
TPSA116.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.07
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl N-[[1-[4-[[5-chloro-2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[1-[4-[[5-chloro-2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of benzyl N-[[1-[4-[[5-chloro-2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamate (CID 170784636) is benzyl N-[[1-[4-[[5-chloro-2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for benzyl N-[[1-[4-[[5-chloro-2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for benzyl N-[[1-[4-[[5-chloro-2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamate is CS(=O)(=NC(=O)OCc1ccccc1)C1(c2cc(NC(=O)c3cc(Cl)c(C(F)(F)F)cc3Oc3ccc(OC(F)(F)F)cc3)ccn2)CC1.
What is the InChIKey of benzyl N-[[1-[4-[[5-chloro-2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is KLLNFTACJCYASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClF6N3O6S/c1-49(45,42-29(44)46-18-19-5-3-2-4-6-19)30(12-13-30)27-15-20(11-14-40-27)41-28(43)23-16-25(33)24(31(34,35)36)17-26(23)47-21-7-9-22(10-8-21)48-32(37,38)39/h2-11,14-17H,12-13,18H2,1H3,(H,40,41,43).
What are the key properties of benzyl N-[[1-[4-[[5-chloro-2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
benzyl N-[[1-[4-[[5-chloro-2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 728.07 g/mol, XLogP of 9.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[1-[4-[[5-chloro-2-[4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]cyclopropyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 170784636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).