N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]thiomorpholine-4-carboxamide

C15H20F3N3OS — CID 71733121

IUPACN-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]thiomorpholine-4-carboxamide
SMILESN[C@@H](CCNC(=O)N1CCSCC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C15H20F3N3OS/c16-12-9-14(18)13(17)8-10(12)7-11(19)1-2-20-15(22)21-3-5-23-6-4-21/h8-9,11H,1-7,19H2,(H,20,22)/t11-/m0/s1
InChIKeyJBWRUXAZSDVVKP-NSHDSACASA-N
MW347.41 g/mol
LogP2.12
Rot. Bonds5

About N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]thiomorpholine-4-carboxamide

N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]thiomorpholine-4-carboxamide (PubChem CID 71733121) has the molecular formula C15H20F3N3OS and a molecular weight of 347.41 g/mol. Its IUPAC name is N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]thiomorpholine-4-carboxamide
PubChem CID71733121
Molecular FormulaC15H20F3N3OS
Molecular Weight347.41 g/mol
Exact Mass347.13
IUPAC NameN-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]thiomorpholine-4-carboxamide
SMILESN[C@@H](CCNC(=O)N1CCSCC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C15H20F3N3OS/c16-12-9-14(18)13(17)8-10(12)7-11(19)1-2-20-15(22)21-3-5-23-6-4-21/h8-9,11H,1-7,19H2,(H,20,22)/t11-/m0/s1
InChIKeyJBWRUXAZSDVVKP-NSHDSACASA-N
XLogP2.12
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N4-(2-[[3-(trifluoromethyl)benzyl]thio]ethyl)thiomorpholine-4-carboxamide
CID 609524
1-(2-Phenylethyl)-1,3-diazinan-2-one
CID 21479312
N-[2-(2-fluorophenyl)ethyl]-4-(methanesulfonamido)piperidine-1-carboxamide
CID 53505692
2-[2-[1-(2,6-Difluorophenyl)propan-2-ylamino]-2-oxoethyl]sulfanylacetamide
CID 56818131
N-[2-(2,5-difluorophenyl)ethyl]-3-(dimethylamino)piperidine-1-carboxamide
CID 71864829
4-[acetyl(methyl)amino]-N-[2-(2,5-difluorophenyl)ethyl]piperidine-1-carboxamide
CID 71981437
3-[2-(2,3-Difluorophenyl)ethyl]-1-ethyl-1-(1-methylsulfonylpropan-2-yl)urea
CID 72136391
N-[2-(2,4-difluorophenyl)ethyl]-4-[methyl(methylsulfonyl)amino]piperidine-1-carboxamide
CID 75463580
3-[2-(2,3-Difluorophenyl)ethyl]-1-(1-ethylsulfonylpropan-2-yl)-1-methylurea
CID 84583970
N-(3-methylsulfanylpropyl)-4-(2-phenylethyl)piperazine-1-carboxamide
CID 172434235
N-[2-(2-fluorophenyl)ethyl]-4-methylpiperidine-1-carboxamide
CID 108899991
1-[2-(3-Fluorophenyl)ethyl]-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 25645425

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]thiomorpholine-4-carboxamide?
The IUPAC name of N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]thiomorpholine-4-carboxamide (CID 71733121) is N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]thiomorpholine-4-carboxamide.
What is the SMILES notation for N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]thiomorpholine-4-carboxamide?
The canonical SMILES for N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]thiomorpholine-4-carboxamide is N[C@@H](CCNC(=O)N1CCSCC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]thiomorpholine-4-carboxamide?
The InChIKey is JBWRUXAZSDVVKP-NSHDSACASA-N. The full InChI is InChI=1S/C15H20F3N3OS/c16-12-9-14(18)13(17)8-10(12)7-11(19)1-2-20-15(22)21-3-5-23-6-4-21/h8-9,11H,1-7,19H2,(H,20,22)/t11-/m0/s1.
What are the key properties of N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]thiomorpholine-4-carboxamide?
N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]thiomorpholine-4-carboxamide has a molecular weight of 347.41 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 71733121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).