N-[(2R)-1-(cyanomethylamino)-1-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-yl]morpholine-4-carboxamide

C18H21F3N4O3S — CID 142652335

IUPACN-[(2R)-1-(cyanomethylamino)-1-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-yl]morpholine-4-carboxamide
SMILESN#CCNC(=O)[C@H](CSCc1cccc(C(F)(F)F)c1)NC(=O)N1CCOCC1
InChIInChI=1S/C18H21F3N4O3S/c19-18(20,21)14-3-1-2-13(10-14)11-29-12-15(16(26)23-5-4-22)24-17(27)25-6-8-28-9-7-25/h1-3,10,15H,5-9,11-12H2,(H,23,26)(H,24,27)/t15-/m0/s1
InChIKeyVVTCZEMPCCRFLN-HNNXBMFYSA-N
MW430.45 g/mol
LogP1.99
Rot. Bonds7

About N-[(2R)-1-(cyanomethylamino)-1-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-yl]morpholine-4-carboxamide

N-[(2R)-1-(cyanomethylamino)-1-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-yl]morpholine-4-carboxamide (PubChem CID 142652335) has the molecular formula C18H21F3N4O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is N-[(2R)-1-(cyanomethylamino)-1-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(cyanomethylamino)-1-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-yl]morpholine-4-carboxamide
PubChem CID142652335
Molecular FormulaC18H21F3N4O3S
Molecular Weight430.45 g/mol
Exact Mass430.13
IUPAC NameN-[(2R)-1-(cyanomethylamino)-1-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-yl]morpholine-4-carboxamide
SMILESN#CCNC(=O)[C@H](CSCc1cccc(C(F)(F)F)c1)NC(=O)N1CCOCC1
InChIInChI=1S/C18H21F3N4O3S/c19-18(20,21)14-3-1-2-13(10-14)11-29-12-15(16(26)23-5-4-22)24-17(27)25-6-8-28-9-7-25/h1-3,10,15H,5-9,11-12H2,(H,23,26)(H,24,27)/t15-/m0/s1
InChIKeyVVTCZEMPCCRFLN-HNNXBMFYSA-N
XLogP1.99
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]morpholine-4-carboxamide
CID 2725855
N-[(2S)-1-(cyanomethylamino)-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]morpholine-4-carboxamide
CID 11349508
2-acetamido-N-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 3431501
N-[1-morpholin-4-yl-1-oxo-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]acetamide
CID 4580391
(2S,6R)-2,6-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]morpholine-4-carboxamide
CID 7003792
(2R,6R)-2,6-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]morpholine-4-carboxamide
CID 7003793
(2S,6S)-2,6-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]morpholine-4-carboxamide
CID 7003794
1-[(3-Morpholin-4-ylthiolan-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 112829688
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]morpholine-3-carboxamide
CID 119690841
N-[(2R)-1-(cyanomethylamino)-3-[(2-cyanophenyl)methylsulfanyl]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 9800395
N-[(2R)-1-(cyanomethylamino)-3-[(2-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 9842633
N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 18337051

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(cyanomethylamino)-1-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2R)-1-(cyanomethylamino)-1-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-yl]morpholine-4-carboxamide (CID 142652335) is N-[(2R)-1-(cyanomethylamino)-1-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2R)-1-(cyanomethylamino)-1-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2R)-1-(cyanomethylamino)-1-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-yl]morpholine-4-carboxamide is N#CCNC(=O)[C@H](CSCc1cccc(C(F)(F)F)c1)NC(=O)N1CCOCC1.
What is the InChIKey of N-[(2R)-1-(cyanomethylamino)-1-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-yl]morpholine-4-carboxamide?
The InChIKey is VVTCZEMPCCRFLN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21F3N4O3S/c19-18(20,21)14-3-1-2-13(10-14)11-29-12-15(16(26)23-5-4-22)24-17(27)25-6-8-28-9-7-25/h1-3,10,15H,5-9,11-12H2,(H,23,26)(H,24,27)/t15-/m0/s1.
What are the key properties of N-[(2R)-1-(cyanomethylamino)-1-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-yl]morpholine-4-carboxamide?
N-[(2R)-1-(cyanomethylamino)-1-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-yl]morpholine-4-carboxamide has a molecular weight of 430.45 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(cyanomethylamino)-1-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 142652335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).