N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide

C24H28F3N3O3S — CID 42166182

IUPACN-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(N2CCC(NC[C@@H]3CCS(=O)(=O)C3)CC2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H28F3N3O3S/c25-24(26,27)19-4-1-3-18(13-19)23(31)29-21-5-2-6-22(14-21)30-10-7-20(8-11-30)28-15-17-9-12-34(32,33)16-17/h1-6,13-14,17,20,28H,7-12,15-16H2,(H,29,31)/t17-/m0/s1
InChIKeyJTWYYRDISHUUIT-KRWDZBQOSA-N
MW495.57 g/mol
LogP3.95
Rot. Bonds6

About N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 42166182) has the molecular formula C24H28F3N3O3S and a molecular weight of 495.57 g/mol. Its IUPAC name is N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID42166182
Molecular FormulaC24H28F3N3O3S
Molecular Weight495.57 g/mol
Exact Mass495.18
IUPAC NameN-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(N2CCC(NC[C@@H]3CCS(=O)(=O)C3)CC2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H28F3N3O3S/c25-24(26,27)19-4-1-3-18(13-19)23(31)29-21-5-2-6-22(14-21)30-10-7-20(8-11-30)28-15-17-9-12-34(32,33)16-17/h1-6,13-14,17,20,28H,7-12,15-16H2,(H,29,31)/t17-/m0/s1
InChIKeyJTWYYRDISHUUIT-KRWDZBQOSA-N
XLogP3.95
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_I(4)', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 40895078
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CID 25294988
N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-4-phenylbutanamide
CID 42485486
N-[3-[4-[2-(1,3-thiazol-4-yl)ethylamino]piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 26338800
N-[3-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]phenyl]pyridine-4-carboxamide
CID 42433832
3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
CID 44547277
1,1-dioxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,4-thiazinane-4-carboxamide
CID 56583962
N-(1,1-dioxothiolan-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113109725
N-[4-[2-[(1-phenylpiperidin-4-yl)amino]cyclopropyl]phenyl]-3-(trifluoromethyl)benzamide;dihydrochloride
CID 90214387
3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 4125020
N-[3-[4-[2-[2-(trifluoromethyl)phenyl]ethylamino]piperidin-1-yl]phenyl]pyridine-4-carboxamide
CID 42405845
3-[(1,1-dioxothiolan-3-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 42166182) is N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(N2CCC(NC[C@@H]3CCS(=O)(=O)C3)CC2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JTWYYRDISHUUIT-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28F3N3O3S/c25-24(26,27)19-4-1-3-18(13-19)23(31)29-21-5-2-6-22(14-21)30-10-7-20(8-11-30)28-15-17-9-12-34(32,33)16-17/h1-6,13-14,17,20,28H,7-12,15-16H2,(H,29,31)/t17-/m0/s1.
What are the key properties of N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 495.57 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 42166182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).