(1S,2S,4S)-4-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile

C30H46F3N3O5S — CID 162197521

IUPAC(1S,2S,4S)-4-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile
SMILESCC(C)O[C@H]1C[C@@H](S(=O)(=O)c2ccc(N)cc2C(F)(F)F)C[C@@H]1C(=O)O.CCCCCCCCCCNC1(C#N)CC1
InChIInChI=1S/C16H20F3NO5S.C14H26N2/c1-8(2)25-13-7-10(6-11(13)15(21)22)26(23,24)14-4-3-9(20)5-12(14)16(17,18)19;1-2-3-4-5-6-7-8-9-12-16-14(13-15)10-11-14/h3-5,8,10-11,13H,6-7,20H2,1-2H3,(H,21,22);16H,2-12H2,1H3/t10-,11-,13-;/m0./s1
InChIKeyZRDLIISPHNBIEF-SQRKDXEHSA-N
MW617.78 g/mol
LogP6.49
Rot. Bonds15

About (1S,2S,4S)-4-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile

(1S,2S,4S)-4-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile (PubChem CID 162197521) has the molecular formula C30H46F3N3O5S and a molecular weight of 617.78 g/mol. Its IUPAC name is (1S,2S,4S)-4-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1S,2S,4S)-4-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile
PubChem CID162197521
Molecular FormulaC30H46F3N3O5S
Molecular Weight617.78 g/mol
Exact Mass617.31
IUPAC Name(1S,2S,4S)-4-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile
SMILESCC(C)O[C@H]1C[C@@H](S(=O)(=O)c2ccc(N)cc2C(F)(F)F)C[C@@H]1C(=O)O.CCCCCCCCCCNC1(C#N)CC1
InChIInChI=1S/C16H20F3NO5S.C14H26N2/c1-8(2)25-13-7-10(6-11(13)15(21)22)26(23,24)14-4-3-9(20)5-12(14)16(17,18)19;1-2-3-4-5-6-7-8-9-12-16-14(13-15)10-11-14/h3-5,8,10-11,13H,6-7,20H2,1-2H3,(H,21,22);16H,2-12H2,1H3/t10-,11-,13-;/m0./s1
InChIKeyZRDLIISPHNBIEF-SQRKDXEHSA-N
XLogP6.49
TPSA142.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.78
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (1S,2S,4S)-4-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-4-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile?
The IUPAC name of (1S,2S,4S)-4-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile (CID 162197521) is (1S,2S,4S)-4-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile.
What is the SMILES notation for (1S,2S,4S)-4-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile?
The canonical SMILES for (1S,2S,4S)-4-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile is CC(C)O[C@H]1C[C@@H](S(=O)(=O)c2ccc(N)cc2C(F)(F)F)C[C@@H]1C(=O)O.CCCCCCCCCCNC1(C#N)CC1.
What is the InChIKey of (1S,2S,4S)-4-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile?
The InChIKey is ZRDLIISPHNBIEF-SQRKDXEHSA-N. The full InChI is InChI=1S/C16H20F3NO5S.C14H26N2/c1-8(2)25-13-7-10(6-11(13)15(21)22)26(23,24)14-4-3-9(20)5-12(14)16(17,18)19;1-2-3-4-5-6-7-8-9-12-16-14(13-15)10-11-14/h3-5,8,10-11,13H,6-7,20H2,1-2H3,(H,21,22);16H,2-12H2,1H3/t10-,11-,13-;/m0./s1.
What are the key properties of (1S,2S,4S)-4-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile?
(1S,2S,4S)-4-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile has a molecular weight of 617.78 g/mol, XLogP of 6.49, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-4-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile is sourced from PubChem (CID 162197521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).