(1-cyanocyclopropyl)carbamic acid;1-[4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C24H31F3N4O6S — CID 90107600

IUPAC(1-cyanocyclopropyl)carbamic acid;1-[4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCO[C@@H]1CC[C@@H](S(=O)(=O)c2ccc(N3CCN(C(C)=O)CC3)cc2C(F)(F)F)C1.N#CC1(NC(=O)O)CC1
InChIInChI=1S/C19H25F3N2O4S.C5H6N2O2/c1-13(25)23-7-9-24(10-8-23)14-3-6-18(17(11-14)19(20,21)22)29(26,27)16-5-4-15(12-16)28-2;6-3-5(1-2-5)7-4(8)9/h3,6,11,15-16H,4-5,7-10,12H2,1-2H3;7H,1-2H2,(H,8,9)/t15-,16-;/m1./s1
InChIKeyAXWWQDQEDLORHF-QNBGGDODSA-N
MW560.60 g/mol
LogP3.03
Rot. Bonds5

About (1-cyanocyclopropyl)carbamic acid;1-[4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

(1-cyanocyclopropyl)carbamic acid;1-[4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 90107600) has the molecular formula C24H31F3N4O6S and a molecular weight of 560.60 g/mol. Its IUPAC name is (1-cyanocyclopropyl)carbamic acid;1-[4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name(1-cyanocyclopropyl)carbamic acid;1-[4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID90107600
Molecular FormulaC24H31F3N4O6S
Molecular Weight560.60 g/mol
Exact Mass560.19
IUPAC Name(1-cyanocyclopropyl)carbamic acid;1-[4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCO[C@@H]1CC[C@@H](S(=O)(=O)c2ccc(N3CCN(C(C)=O)CC3)cc2C(F)(F)F)C1.N#CC1(NC(=O)O)CC1
InChIInChI=1S/C19H25F3N2O4S.C5H6N2O2/c1-13(25)23-7-9-24(10-8-23)14-3-6-18(17(11-14)19(20,21)22)29(26,27)16-5-4-15(12-16)28-2;6-3-5(1-2-5)7-4(8)9/h3,6,11,15-16H,4-5,7-10,12H2,1-2H3;7H,1-2H2,(H,8,9)/t15-,16-;/m1./s1
InChIKeyAXWWQDQEDLORHF-QNBGGDODSA-N
XLogP3.03
TPSA140.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 53.03
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-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of (1-cyanocyclopropyl)carbamic acid;1-[4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 90107600) is (1-cyanocyclopropyl)carbamic acid;1-[4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for (1-cyanocyclopropyl)carbamic acid;1-[4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for (1-cyanocyclopropyl)carbamic acid;1-[4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is CO[C@@H]1CC[C@@H](S(=O)(=O)c2ccc(N3CCN(C(C)=O)CC3)cc2C(F)(F)F)C1.N#CC1(NC(=O)O)CC1.
What is the InChIKey of (1-cyanocyclopropyl)carbamic acid;1-[4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is AXWWQDQEDLORHF-QNBGGDODSA-N. The full InChI is InChI=1S/C19H25F3N2O4S.C5H6N2O2/c1-13(25)23-7-9-24(10-8-23)14-3-6-18(17(11-14)19(20,21)22)29(26,27)16-5-4-15(12-16)28-2;6-3-5(1-2-5)7-4(8)9/h3,6,11,15-16H,4-5,7-10,12H2,1-2H3;7H,1-2H2,(H,8,9)/t15-,16-;/m1./s1.
What are the key properties of (1-cyanocyclopropyl)carbamic acid;1-[4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
(1-cyanocyclopropyl)carbamic acid;1-[4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 560.60 g/mol, XLogP of 3.03, 5 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-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90107600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).