(1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-cyclopentyloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine

C29H41F3N4O5S — CID 90106777

IUPAC(1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-cyclopentyloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(c2ccc(S(=O)(=O)[C@@H]3CC[C@@H](OC4CCCC4)C3)c(C(F)(F)F)c2)CC1.N#CC1(NC(=O)O)CC1
InChIInChI=1S/C24H35F3N2O3S.C5H6N2O2/c1-17(2)28-11-13-29(14-12-28)18-7-10-23(22(15-18)24(25,26)27)33(30,31)21-9-8-20(16-21)32-19-5-3-4-6-19;6-3-5(1-2-5)7-4(8)9/h7,10,15,17,19-21H,3-6,8-9,11-14,16H2,1-2H3;7H,1-2H2,(H,8,9)/t20-,21-;/m1./s1
InChIKeyROKXYRBXDNTKPA-MUCZFFFMSA-N
MW614.73 g/mol
LogP5.20
Rot. Bonds7

About (1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-cyclopentyloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine

(1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-cyclopentyloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine (PubChem CID 90106777) has the molecular formula C29H41F3N4O5S and a molecular weight of 614.73 g/mol. Its IUPAC name is (1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-cyclopentyloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name(1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-cyclopentyloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine
PubChem CID90106777
Molecular FormulaC29H41F3N4O5S
Molecular Weight614.73 g/mol
Exact Mass614.27
IUPAC Name(1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-cyclopentyloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(c2ccc(S(=O)(=O)[C@@H]3CC[C@@H](OC4CCCC4)C3)c(C(F)(F)F)c2)CC1.N#CC1(NC(=O)O)CC1
InChIInChI=1S/C24H35F3N2O3S.C5H6N2O2/c1-17(2)28-11-13-29(14-12-28)18-7-10-23(22(15-18)24(25,26)27)33(30,31)21-9-8-20(16-21)32-19-5-3-4-6-19;6-3-5(1-2-5)7-4(8)9/h7,10,15,17,19-21H,3-6,8-9,11-14,16H2,1-2H3;7H,1-2H2,(H,8,9)/t20-,21-;/m1./s1
InChIKeyROKXYRBXDNTKPA-MUCZFFFMSA-N
XLogP5.20
TPSA122.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.73
LogP ≤ 55.20
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-cyclopentyloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine?
The IUPAC name of (1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-cyclopentyloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine (CID 90106777) is (1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-cyclopentyloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for (1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-cyclopentyloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine?
The canonical SMILES for (1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-cyclopentyloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine is CC(C)N1CCN(c2ccc(S(=O)(=O)[C@@H]3CC[C@@H](OC4CCCC4)C3)c(C(F)(F)F)c2)CC1.N#CC1(NC(=O)O)CC1.
What is the InChIKey of (1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-cyclopentyloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine?
The InChIKey is ROKXYRBXDNTKPA-MUCZFFFMSA-N. The full InChI is InChI=1S/C24H35F3N2O3S.C5H6N2O2/c1-17(2)28-11-13-29(14-12-28)18-7-10-23(22(15-18)24(25,26)27)33(30,31)21-9-8-20(16-21)32-19-5-3-4-6-19;6-3-5(1-2-5)7-4(8)9/h7,10,15,17,19-21H,3-6,8-9,11-14,16H2,1-2H3;7H,1-2H2,(H,8,9)/t20-,21-;/m1./s1.
What are the key properties of (1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-cyclopentyloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine?
(1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-cyclopentyloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine has a molecular weight of 614.73 g/mol, XLogP of 5.20, 7 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-cyclopentyloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 90106777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).