(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]propanamide

C28H32F6N4OS — CID 146162868

IUPAC(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]propanamide
SMILESO=C(N[C@@H]1CCCC[C@H]1N1CCCC1)[C@H](Cc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H32F6N4OS/c29-27(30,31)19-15-20(28(32,33)34)17-21(16-19)35-26(40)37-23(14-18-8-2-1-3-9-18)25(39)36-22-10-4-5-11-24(22)38-12-6-7-13-38/h1-3,8-9,15-17,22-24H,4-7,10-14H2,(H,36,39)(H2,35,37,40)/t22-,23+,24-/m1/s1
InChIKeyQKJWQSKPDQBHNS-TZRRMPRUSA-N
MW586.65 g/mol
LogP6.15
Rot. Bonds7

About (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]propanamide

(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]propanamide (PubChem CID 146162868) has the molecular formula C28H32F6N4OS and a molecular weight of 586.65 g/mol. Its IUPAC name is (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]propanamide
PubChem CID146162868
Molecular FormulaC28H32F6N4OS
Molecular Weight586.65 g/mol
Exact Mass586.22
IUPAC Name(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]propanamide
SMILESO=C(N[C@@H]1CCCC[C@H]1N1CCCC1)[C@H](Cc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H32F6N4OS/c29-27(30,31)19-15-20(28(32,33)34)17-21(16-19)35-26(40)37-23(14-18-8-2-1-3-9-18)25(39)36-22-10-4-5-11-24(22)38-12-6-7-13-38/h1-3,8-9,15-17,22-24H,4-7,10-14H2,(H,36,39)(H2,35,37,40)/t22-,23+,24-/m1/s1
InChIKeyQKJWQSKPDQBHNS-TZRRMPRUSA-N
XLogP6.15
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.65
LogP ≤ 56.15
H-Bond Donors ≤ 53
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)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]propanamide?
The IUPAC name of (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]propanamide (CID 146162868) is (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]propanamide.
What is the SMILES notation for (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]propanamide?
The canonical SMILES for (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]propanamide is O=C(N[C@@H]1CCCC[C@H]1N1CCCC1)[C@H](Cc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]propanamide?
The InChIKey is QKJWQSKPDQBHNS-TZRRMPRUSA-N. The full InChI is InChI=1S/C28H32F6N4OS/c29-27(30,31)19-15-20(28(32,33)34)17-21(16-19)35-26(40)37-23(14-18-8-2-1-3-9-18)25(39)36-22-10-4-5-11-24(22)38-12-6-7-13-38/h1-3,8-9,15-17,22-24H,4-7,10-14H2,(H,36,39)(H2,35,37,40)/t22-,23+,24-/m1/s1.
What are the key properties of (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]propanamide?
(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]propanamide has a molecular weight of 586.65 g/mol, XLogP of 6.15, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]propanamide is sourced from PubChem (CID 146162868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).