N-(1,1-dioxothiolan-3-yl)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide

C20H28FN3O4S — CID 45207766

IUPACN-(1,1-dioxothiolan-3-yl)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide
SMILESO=C(CCC1CCN(C(=O)NC2CCS(=O)(=O)C2)CC1)NCc1ccc(F)cc1
InChIInChI=1S/C20H28FN3O4S/c21-17-4-1-16(2-5-17)13-22-19(25)6-3-15-7-10-24(11-8-15)20(26)23-18-9-12-29(27,28)14-18/h1-2,4-5,15,18H,3,6-14H2,(H,22,25)(H,23,26)
InChIKeyVTCXNVXCBWJGTH-UHFFFAOYSA-N
MW425.53 g/mol
LogP1.83
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide

N-(1,1-dioxothiolan-3-yl)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide (PubChem CID 45207766) has the molecular formula C20H28FN3O4S and a molecular weight of 425.53 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide
PubChem CID45207766
Molecular FormulaC20H28FN3O4S
Molecular Weight425.53 g/mol
Exact Mass425.18
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide
SMILESO=C(CCC1CCN(C(=O)NC2CCS(=O)(=O)C2)CC1)NCc1ccc(F)cc1
InChIInChI=1S/C20H28FN3O4S/c21-17-4-1-16(2-5-17)13-22-19(25)6-3-15-7-10-24(11-8-15)20(26)23-18-9-12-29(27,28)14-18/h1-2,4-5,15,18H,3,6-14H2,(H,22,25)(H,23,26)
InChIKeyVTCXNVXCBWJGTH-UHFFFAOYSA-N
XLogP1.83
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-N-prop-2-enylpiperidine-1-carboxamide
CID 26409623
4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-N-(2-phenylethyl)piperidine-1-carboxamide
CID 42378837
N-cyclohexyl-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]piperidine-1-carboxamide
CID 53057684
N-[(4-fluorophenyl)methyl]-3-[1-(oxolane-2-carbonyl)piperidin-4-yl]propanamide
CID 45246303
3-cyclohexyl-N-[(4-fluorophenyl)methyl]propanamide
CID 803650
N-[(4-fluorophenyl)methyl]-3-[1-(furan-2-carbonyl)piperidin-4-yl]propanamide
CID 24817713
N-[(4-fluorophenyl)methyl]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propanamide
CID 25381636
4-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113107862
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-[(4-fluorophenyl)methyl]propanamide
CID 75117733
6-N-(1,1-dioxothiolan-3-yl)-2-N-[(4-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
CID 109097820
4-[2-(4-chlorophenyl)ethyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109681
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 98786570

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide (CID 45207766) is N-(1,1-dioxothiolan-3-yl)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide is O=C(CCC1CCN(C(=O)NC2CCS(=O)(=O)C2)CC1)NCc1ccc(F)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide?
The InChIKey is VTCXNVXCBWJGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O4S/c21-17-4-1-16(2-5-17)13-22-19(25)6-3-15-7-10-24(11-8-15)20(26)23-18-9-12-29(27,28)14-18/h1-2,4-5,15,18H,3,6-14H2,(H,22,25)(H,23,26).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide?
N-(1,1-dioxothiolan-3-yl)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide is sourced from PubChem (CID 45207766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).