N-[1-(disulfanyl)-4-(morpholin-4-ylmethyl)piperidin-4-yl]-3,3,3-trifluoropropanamide

C13H22F3N3O2S2 — CID 134557478

IUPACN-[1-(disulfanyl)-4-(morpholin-4-ylmethyl)piperidin-4-yl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)NC1(CN2CCOCC2)CCN(SS)CC1
InChIInChI=1S/C13H22F3N3O2S2/c14-13(15,16)9-11(20)17-12(1-3-19(23-22)4-2-12)10-18-5-7-21-8-6-18/h22H,1-10H2,(H,17,20)
InChIKeyZZEGCRHXZHBJBV-UHFFFAOYSA-N
MW373.47 g/mol
LogP1.71
Rot. Bonds5

About N-[1-(disulfanyl)-4-(morpholin-4-ylmethyl)piperidin-4-yl]-3,3,3-trifluoropropanamide

N-[1-(disulfanyl)-4-(morpholin-4-ylmethyl)piperidin-4-yl]-3,3,3-trifluoropropanamide (PubChem CID 134557478) has the molecular formula C13H22F3N3O2S2 and a molecular weight of 373.47 g/mol. Its IUPAC name is N-[1-(disulfanyl)-4-(morpholin-4-ylmethyl)piperidin-4-yl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[1-(disulfanyl)-4-(morpholin-4-ylmethyl)piperidin-4-yl]-3,3,3-trifluoropropanamide
PubChem CID134557478
Molecular FormulaC13H22F3N3O2S2
Molecular Weight373.47 g/mol
Exact Mass373.11
IUPAC NameN-[1-(disulfanyl)-4-(morpholin-4-ylmethyl)piperidin-4-yl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)NC1(CN2CCOCC2)CCN(SS)CC1
InChIInChI=1S/C13H22F3N3O2S2/c14-13(15,16)9-11(20)17-12(1-3-19(23-22)4-2-12)10-18-5-7-21-8-6-18/h22H,1-10H2,(H,17,20)
InChIKeyZZEGCRHXZHBJBV-UHFFFAOYSA-N
XLogP1.71
TPSA44.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(morpholin-4-ylmethyl)-1-sulfanylpiperidin-4-yl]propanamide
CID 134515016
4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxylic acid
CID 71222479
3-methyl-N-[1-methylsulfanyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]butanamide
CID 134506052
N-[1-(morpholin-4-ylmethyl)cyclopentyl]-4-pyrimidin-2-ylbenzamide
CID 118785028
1-(morpholin-4-ylmethyl)cyclopropane-1-carboxylic acid
CID 68756904
2-morpholin-4-ylethyl 3,3,3-trifluoropropanoate
CID 166930136
[(3S)-3-(3,3,3-trifluoropropanoylamino)oxolan-3-yl] hydrogen carbonate
CID 91288814
1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[1-(morpholin-4-ylmethyl)cyclohexyl]urea
CID 46989504
2-[4-(3,3,3-trifluoropropanoylamino)piperidin-4-yl]acetic acid
CID 114189971
1-(morpholin-4-ylmethyl)-N-propan-2-ylcyclohexan-1-amine
CID 146476199
2,2-difluoro-3-morpholin-4-ylpropanehydrazide
CID 165463829
tert-butyl 4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carboxylate
CID 121290195

Frequently Asked Questions

What is the IUPAC name of N-[1-(disulfanyl)-4-(morpholin-4-ylmethyl)piperidin-4-yl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[1-(disulfanyl)-4-(morpholin-4-ylmethyl)piperidin-4-yl]-3,3,3-trifluoropropanamide (CID 134557478) is N-[1-(disulfanyl)-4-(morpholin-4-ylmethyl)piperidin-4-yl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[1-(disulfanyl)-4-(morpholin-4-ylmethyl)piperidin-4-yl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[1-(disulfanyl)-4-(morpholin-4-ylmethyl)piperidin-4-yl]-3,3,3-trifluoropropanamide is O=C(CC(F)(F)F)NC1(CN2CCOCC2)CCN(SS)CC1.
What is the InChIKey of N-[1-(disulfanyl)-4-(morpholin-4-ylmethyl)piperidin-4-yl]-3,3,3-trifluoropropanamide?
The InChIKey is ZZEGCRHXZHBJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O2S2/c14-13(15,16)9-11(20)17-12(1-3-19(23-22)4-2-12)10-18-5-7-21-8-6-18/h22H,1-10H2,(H,17,20).
What are the key properties of N-[1-(disulfanyl)-4-(morpholin-4-ylmethyl)piperidin-4-yl]-3,3,3-trifluoropropanamide?
N-[1-(disulfanyl)-4-(morpholin-4-ylmethyl)piperidin-4-yl]-3,3,3-trifluoropropanamide has a molecular weight of 373.47 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(disulfanyl)-4-(morpholin-4-ylmethyl)piperidin-4-yl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 134557478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).