(2S)-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyrrolidine-2-carboxamide

C20H24F6N4OS — CID 46243567

IUPAC(2S)-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCCN1
InChIInChI=1S/C20H24F6N4OS/c21-19(22,23)11-8-12(20(24,25)26)10-13(9-11)28-18(32)30-15-5-2-1-4-14(15)29-17(31)16-6-3-7-27-16/h8-10,14-16,27H,1-7H2,(H,29,31)(H2,28,30,32)/t14-,15-,16+/m1/s1
InChIKeyGVQVGLGAKWCVSZ-OAGGEKHMSA-N
MW482.49 g/mol
LogP4.19
Rot. Bonds4

About (2S)-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyrrolidine-2-carboxamide

(2S)-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyrrolidine-2-carboxamide (PubChem CID 46243567) has the molecular formula C20H24F6N4OS and a molecular weight of 482.49 g/mol. Its IUPAC name is (2S)-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyrrolidine-2-carboxamide
PubChem CID46243567
Molecular FormulaC20H24F6N4OS
Molecular Weight482.49 g/mol
Exact Mass482.16
IUPAC Name(2S)-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCCN1
InChIInChI=1S/C20H24F6N4OS/c21-19(22,23)11-8-12(20(24,25)26)10-13(9-11)28-18(32)30-15-5-2-1-4-14(15)29-17(31)16-6-3-7-27-16/h8-10,14-16,27H,1-7H2,(H,29,31)(H2,28,30,32)/t14-,15-,16+/m1/s1
InChIKeyGVQVGLGAKWCVSZ-OAGGEKHMSA-N
XLogP4.19
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyrrolidine-2-carboxamide (CID 46243567) is (2S)-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyrrolidine-2-carboxamide is O=C(N[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyrrolidine-2-carboxamide?
The InChIKey is GVQVGLGAKWCVSZ-OAGGEKHMSA-N. The full InChI is InChI=1S/C20H24F6N4OS/c21-19(22,23)11-8-12(20(24,25)26)10-13(9-11)28-18(32)30-15-5-2-1-4-14(15)29-17(31)16-6-3-7-27-16/h8-10,14-16,27H,1-7H2,(H,29,31)(H2,28,30,32)/t14-,15-,16+/m1/s1.
What are the key properties of (2S)-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyrrolidine-2-carboxamide?
(2S)-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyrrolidine-2-carboxamide has a molecular weight of 482.49 g/mol, XLogP of 4.19, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46243567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).