(1-cyanocyclopropyl)carbamic acid;2-[1-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol

C22H26F3N5O6S — CID 90107407

IUPAC(1-cyanocyclopropyl)carbamic acid;2-[1-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol
SMILESCO[C@H]1CC[C@H](S(=O)(=O)c2ccc(-n3cc(CCO)nn3)cc2C(F)(F)F)C1.N#CC1(NC(=O)O)CC1
InChIInChI=1S/C17H20F3N3O4S.C5H6N2O2/c1-27-13-3-4-14(9-13)28(25,26)16-5-2-12(8-15(16)17(18,19)20)23-10-11(6-7-24)21-22-23;6-3-5(1-2-5)7-4(8)9/h2,5,8,10,13-14,24H,3-4,6-7,9H2,1H3;7H,1-2H2,(H,8,9)/t13-,14-;/m0./s1
InChIKeyPERFYENIAOSZGM-IODNYQNNSA-N
MW545.54 g/mol
LogP2.47
Rot. Bonds7

About (1-cyanocyclopropyl)carbamic acid;2-[1-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol

(1-cyanocyclopropyl)carbamic acid;2-[1-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol (PubChem CID 90107407) has the molecular formula C22H26F3N5O6S and a molecular weight of 545.54 g/mol. Its IUPAC name is (1-cyanocyclopropyl)carbamic acid;2-[1-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name(1-cyanocyclopropyl)carbamic acid;2-[1-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol
PubChem CID90107407
Molecular FormulaC22H26F3N5O6S
Molecular Weight545.54 g/mol
Exact Mass545.16
IUPAC Name(1-cyanocyclopropyl)carbamic acid;2-[1-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol
SMILESCO[C@H]1CC[C@H](S(=O)(=O)c2ccc(-n3cc(CCO)nn3)cc2C(F)(F)F)C1.N#CC1(NC(=O)O)CC1
InChIInChI=1S/C17H20F3N3O4S.C5H6N2O2/c1-27-13-3-4-14(9-13)28(25,26)16-5-2-12(8-15(16)17(18,19)20)23-10-11(6-7-24)21-22-23;6-3-5(1-2-5)7-4(8)9/h2,5,8,10,13-14,24H,3-4,6-7,9H2,1H3;7H,1-2H2,(H,8,9)/t13-,14-;/m0./s1
InChIKeyPERFYENIAOSZGM-IODNYQNNSA-N
XLogP2.47
TPSA167.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.54
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1-cyanocyclopropyl)carbamic acid;2-[1-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol?
The IUPAC name of (1-cyanocyclopropyl)carbamic acid;2-[1-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol (CID 90107407) is (1-cyanocyclopropyl)carbamic acid;2-[1-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol.
What is the SMILES notation for (1-cyanocyclopropyl)carbamic acid;2-[1-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol?
The canonical SMILES for (1-cyanocyclopropyl)carbamic acid;2-[1-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol is CO[C@H]1CC[C@H](S(=O)(=O)c2ccc(-n3cc(CCO)nn3)cc2C(F)(F)F)C1.N#CC1(NC(=O)O)CC1.
What is the InChIKey of (1-cyanocyclopropyl)carbamic acid;2-[1-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol?
The InChIKey is PERFYENIAOSZGM-IODNYQNNSA-N. The full InChI is InChI=1S/C17H20F3N3O4S.C5H6N2O2/c1-27-13-3-4-14(9-13)28(25,26)16-5-2-12(8-15(16)17(18,19)20)23-10-11(6-7-24)21-22-23;6-3-5(1-2-5)7-4(8)9/h2,5,8,10,13-14,24H,3-4,6-7,9H2,1H3;7H,1-2H2,(H,8,9)/t13-,14-;/m0./s1.
What are the key properties of (1-cyanocyclopropyl)carbamic acid;2-[1-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol?
(1-cyanocyclopropyl)carbamic acid;2-[1-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol has a molecular weight of 545.54 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanocyclopropyl)carbamic acid;2-[1-[4-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol is sourced from PubChem (CID 90107407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).