(1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine

C24H30F6N4O5S — CID 90107119

IUPAC(1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine
SMILESCO[C@@H]1CC[C@@H](S(=O)(=O)c2ccc(N3CCN(CC(F)(F)F)CC3)cc2C(F)(F)F)C1.N#CC1(NC(=O)O)CC1
InChIInChI=1S/C19H24F6N2O3S.C5H6N2O2/c1-30-14-3-4-15(11-14)31(28,29)17-5-2-13(10-16(17)19(23,24)25)27-8-6-26(7-9-27)12-18(20,21)22;6-3-5(1-2-5)7-4(8)9/h2,5,10,14-15H,3-4,6-9,11-12H2,1H3;7H,1-2H2,(H,8,9)/t14-,15-;/m1./s1
InChIKeyWKGMUIZUUHOSIN-CTHHTMFSSA-N
MW600.58 g/mol
LogP4.04
Rot. Bonds6

About (1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine

(1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine (PubChem CID 90107119) has the molecular formula C24H30F6N4O5S and a molecular weight of 600.58 g/mol. Its IUPAC name is (1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine.

Molecular Properties

Compound Name(1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine
PubChem CID90107119
Molecular FormulaC24H30F6N4O5S
Molecular Weight600.58 g/mol
Exact Mass600.18
IUPAC Name(1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine
SMILESCO[C@@H]1CC[C@@H](S(=O)(=O)c2ccc(N3CCN(CC(F)(F)F)CC3)cc2C(F)(F)F)C1.N#CC1(NC(=O)O)CC1
InChIInChI=1S/C19H24F6N2O3S.C5H6N2O2/c1-30-14-3-4-15(11-14)31(28,29)17-5-2-13(10-16(17)19(23,24)25)27-8-6-26(7-9-27)12-18(20,21)22;6-3-5(1-2-5)7-4(8)9/h2,5,10,14-15H,3-4,6-9,11-12H2,1H3;7H,1-2H2,(H,8,9)/t14-,15-;/m1./s1
InChIKeyWKGMUIZUUHOSIN-CTHHTMFSSA-N
XLogP4.04
TPSA122.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.58
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine?
The IUPAC name of (1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine (CID 90107119) is (1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine.
What is the SMILES notation for (1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine?
The canonical SMILES for (1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine is CO[C@@H]1CC[C@@H](S(=O)(=O)c2ccc(N3CCN(CC(F)(F)F)CC3)cc2C(F)(F)F)C1.N#CC1(NC(=O)O)CC1.
What is the InChIKey of (1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine?
The InChIKey is WKGMUIZUUHOSIN-CTHHTMFSSA-N. The full InChI is InChI=1S/C19H24F6N2O3S.C5H6N2O2/c1-30-14-3-4-15(11-14)31(28,29)17-5-2-13(10-16(17)19(23,24)25)27-8-6-26(7-9-27)12-18(20,21)22;6-3-5(1-2-5)7-4(8)9/h2,5,10,14-15H,3-4,6-9,11-12H2,1H3;7H,1-2H2,(H,8,9)/t14-,15-;/m1./s1.
What are the key properties of (1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine?
(1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine has a molecular weight of 600.58 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine is sourced from PubChem (CID 90107119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).