N-[3-[(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]oxycyclopentyl]-1-[[2-[(1R,2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-cyclopentyloxycyclopentyl]-2-oxoethyl]amino]cyclopropane-1-carbonitrilium

C45H49Br2F6N4O8S2+ — CID 162562308

IUPACN-[3-[(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]oxycyclopentyl]-1-[[2-[(1R,2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-cyclopentyloxycyclopentyl]-2-oxoethyl]amino]cyclopropane-1-carbonitrilium
SMILESN#CC1(NC(=O)[C@H]2C[C@H](S(=O)(=O)c3ccc(Br)cc3C(F)(F)F)C[C@@H]2OC2CCC([N+]#CC3(NCC(=O)[C@@H]4C[C@@H](S(=O)(=O)c5ccc(Br)cc5C(F)(F)F)C[C@H]4OC4CCCC4)CC3)C2)CC1
InChIInChI=1S/C45H48Br2F6N4O8S2/c46-25-5-9-39(34(15-25)44(48,49)50)66(60,61)30-18-32(37(20-30)64-28-3-1-2-4-28)36(58)22-56-43(13-14-43)24-55-27-7-8-29(17-27)65-38-21-31(19-33(38)41(59)57-42(23-54)11-12-42)67(62,63)40-10-6-26(47)16-35(40)45(51,52)53/h5-6,9-10,15-16,27-33,37-38,56H,1-4,7-8,11-14,17-22H2/p+1/t27?,29?,30-,31+,32+,33+,37-,38+/m1/s1
InChIKeyFVDSUBJIZKWPBP-XSGDBDHBSA-O
MW1111.84 g/mol
LogP8.88
Rot. Bonds14

About N-[3-[(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]oxycyclopentyl]-1-[[2-[(1R,2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-cyclopentyloxycyclopentyl]-2-oxoethyl]amino]cyclopropane-1-carbonitrilium

N-[3-[(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]oxycyclopentyl]-1-[[2-[(1R,2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-cyclopentyloxycyclopentyl]-2-oxoethyl]amino]cyclopropane-1-carbonitrilium (PubChem CID 162562308) has the molecular formula C45H49Br2F6N4O8S2+ and a molecular weight of 1111.84 g/mol. Its IUPAC name is N-[3-[(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]oxycyclopentyl]-1-[[2-[(1R,2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-cyclopentyloxycyclopentyl]-2-oxoethyl]amino]cyclopropane-1-carbonitrilium.

Molecular Properties

Compound NameN-[3-[(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]oxycyclopentyl]-1-[[2-[(1R,2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-cyclopentyloxycyclopentyl]-2-oxoethyl]amino]cyclopropane-1-carbonitrilium
PubChem CID162562308
Molecular FormulaC45H49Br2F6N4O8S2+
Molecular Weight1111.84 g/mol
Exact Mass1109.13
IUPAC NameN-[3-[(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]oxycyclopentyl]-1-[[2-[(1R,2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-cyclopentyloxycyclopentyl]-2-oxoethyl]amino]cyclopropane-1-carbonitrilium
SMILESN#CC1(NC(=O)[C@H]2C[C@H](S(=O)(=O)c3ccc(Br)cc3C(F)(F)F)C[C@@H]2OC2CCC([N+]#CC3(NCC(=O)[C@@H]4C[C@@H](S(=O)(=O)c5ccc(Br)cc5C(F)(F)F)C[C@H]4OC4CCCC4)CC3)C2)CC1
InChIInChI=1S/C45H48Br2F6N4O8S2/c46-25-5-9-39(34(15-25)44(48,49)50)66(60,61)30-18-32(37(20-30)64-28-3-1-2-4-28)36(58)22-56-43(13-14-43)24-55-27-7-8-29(17-27)65-38-21-31(19-33(38)41(59)57-42(23-54)11-12-42)67(62,63)40-10-6-26(47)16-35(40)45(51,52)53/h5-6,9-10,15-16,27-33,37-38,56H,1-4,7-8,11-14,17-22H2/p+1/t27?,29?,30-,31+,32+,33+,37-,38+/m1/s1
InChIKeyFVDSUBJIZKWPBP-XSGDBDHBSA-O
XLogP8.88
TPSA173.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.84
LogP ≤ 58.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[3-[(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]oxycyclopentyl]-1-[[2-[(1R,2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-cyclopentyloxycyclopentyl]-2-oxoethyl]amino]cyclopropane-1-carbonitrilium with MolForge

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Related Compounds

(1S,2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-ethoxycyclopentane-1-carboxamide
CID 66918503
4-bromo-1-(3-cyclopentyloxycyclopentyl)sulfonyl-2-(trifluoromethyl)benzene
CID 141282837
(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxylic acid
CID 66918847
trans-(1R,4R)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide
CID 163834124
(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(4,4-difluoropiperidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-(4,4-difluoropiperidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
CID 160713429
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-pyridin-2-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 70192383
(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide
CID 59619256
(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 59619410
(1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 159181775
trans-(1R,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,5-dimethylpyrazol-3-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
CID 163489207
(1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-cyclopentyloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine
CID 90106777
(2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide
CID 66771969

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]oxycyclopentyl]-1-[[2-[(1R,2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-cyclopentyloxycyclopentyl]-2-oxoethyl]amino]cyclopropane-1-carbonitrilium?
The IUPAC name of N-[3-[(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]oxycyclopentyl]-1-[[2-[(1R,2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-cyclopentyloxycyclopentyl]-2-oxoethyl]amino]cyclopropane-1-carbonitrilium (CID 162562308) is N-[3-[(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]oxycyclopentyl]-1-[[2-[(1R,2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-cyclopentyloxycyclopentyl]-2-oxoethyl]amino]cyclopropane-1-carbonitrilium.
What is the SMILES notation for N-[3-[(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]oxycyclopentyl]-1-[[2-[(1R,2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-cyclopentyloxycyclopentyl]-2-oxoethyl]amino]cyclopropane-1-carbonitrilium?
The canonical SMILES for N-[3-[(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]oxycyclopentyl]-1-[[2-[(1R,2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-cyclopentyloxycyclopentyl]-2-oxoethyl]amino]cyclopropane-1-carbonitrilium is N#CC1(NC(=O)[C@H]2C[C@H](S(=O)(=O)c3ccc(Br)cc3C(F)(F)F)C[C@@H]2OC2CCC([N+]#CC3(NCC(=O)[C@@H]4C[C@@H](S(=O)(=O)c5ccc(Br)cc5C(F)(F)F)C[C@H]4OC4CCCC4)CC3)C2)CC1.
What is the InChIKey of N-[3-[(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]oxycyclopentyl]-1-[[2-[(1R,2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-cyclopentyloxycyclopentyl]-2-oxoethyl]amino]cyclopropane-1-carbonitrilium?
The InChIKey is FVDSUBJIZKWPBP-XSGDBDHBSA-O. The full InChI is InChI=1S/C45H48Br2F6N4O8S2/c46-25-5-9-39(34(15-25)44(48,49)50)66(60,61)30-18-32(37(20-30)64-28-3-1-2-4-28)36(58)22-56-43(13-14-43)24-55-27-7-8-29(17-27)65-38-21-31(19-33(38)41(59)57-42(23-54)11-12-42)67(62,63)40-10-6-26(47)16-35(40)45(51,52)53/h5-6,9-10,15-16,27-33,37-38,56H,1-4,7-8,11-14,17-22H2/p+1/t27?,29?,30-,31+,32+,33+,37-,38+/m1/s1.
What are the key properties of N-[3-[(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]oxycyclopentyl]-1-[[2-[(1R,2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-cyclopentyloxycyclopentyl]-2-oxoethyl]amino]cyclopropane-1-carbonitrilium?
N-[3-[(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]oxycyclopentyl]-1-[[2-[(1R,2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-cyclopentyloxycyclopentyl]-2-oxoethyl]amino]cyclopropane-1-carbonitrilium has a molecular weight of 1111.84 g/mol, XLogP of 8.88, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]cyclopentyl]oxycyclopentyl]-1-[[2-[(1R,2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-cyclopentyloxycyclopentyl]-2-oxoethyl]amino]cyclopropane-1-carbonitrilium is sourced from PubChem (CID 162562308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).