N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2,4-difluorophenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide

C43H43F7N6O7S — CID 157283520

IUPACN-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2,4-difluorophenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide
SMILESNCC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(F)cc2F)cc1.O=C(CNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C23H22F5N3O3.C20H21F2N3O4S/c24-17-8-9-19(18(25)12-17)31(22(34)30-10-2-1-3-11-30)14-15-4-6-16(7-5-15)20(32)13-29-21(33)23(26,27)28;21-16-5-6-18(17(22)11-16)25(20(27)24-7-9-30(28,29)10-8-24)13-14-1-3-15(4-2-14)19(26)12-23/h4-9,12H,1-3,10-11,13-14H2,(H,29,33);1-6,11H,7-10,12-13,23H2
InChIKeyAZYLLNTXJXOUEE-UHFFFAOYSA-N
MW920.90 g/mol
LogP6.40
Rot. Bonds11

About N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2,4-difluorophenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide

N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2,4-difluorophenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide (PubChem CID 157283520) has the molecular formula C43H43F7N6O7S and a molecular weight of 920.90 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2,4-difluorophenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2,4-difluorophenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide
PubChem CID157283520
Molecular FormulaC43H43F7N6O7S
Molecular Weight920.90 g/mol
Exact Mass920.28
IUPAC NameN-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2,4-difluorophenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide
SMILESNCC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(F)cc2F)cc1.O=C(CNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C23H22F5N3O3.C20H21F2N3O4S/c24-17-8-9-19(18(25)12-17)31(22(34)30-10-2-1-3-11-30)14-15-4-6-16(7-5-15)20(32)13-29-21(33)23(26,27)28;21-16-5-6-18(17(22)11-16)25(20(27)24-7-9-30(28,29)10-8-24)13-14-1-3-15(4-2-14)19(26)12-23/h4-9,12H,1-3,10-11,13-14H2,(H,29,33);1-6,11H,7-10,12-13,23H2
InChIKeyAZYLLNTXJXOUEE-UHFFFAOYSA-N
XLogP6.40
TPSA170.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.90
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2,4-difluorophenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide with MolForge

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Related Compounds

1-[(S)-2-(4-Benzoyl-piperidin-1-yl)-2-oxo-1-phenylmethanesulfonylmethyl-ethyl]-3-m-tolyl-urea
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CID 60035590
4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]benzamide
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4-tert-butyl-N-[2-fluoro-3-[4-methyl-2-oxo-3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-1,3-dihydropyrazin-5-yl]phenyl]benzamide
CID 66895720
1-(3,5-diacetylphenyl)-3-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea
CID 69748052
(6S,9aS)-N-(4-acetylphenyl)-8-[2-(3-fluorophenyl)ethyl]-6-[methylsulfonyl(phenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
CID 91108268
(6S,9aS)-N-(4-acetylphenyl)-6-(benzylsulfonylmethyl)-8-[2-(3-fluorophenyl)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
CID 140494928
N-(3-fluorophenyl)-1,1-dioxo-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
CID 140894181
N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide
CID 140894255
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CID 140894301
1,1-dioxo-N-(3-phenylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
CID 140894328
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]-1,4-thiazinane-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2,4-difluorophenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide?
The IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2,4-difluorophenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide (CID 157283520) is N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2,4-difluorophenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide.
What is the SMILES notation for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2,4-difluorophenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide?
The canonical SMILES for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2,4-difluorophenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide is NCC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(F)cc2F)cc1.O=C(CNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(F)cc2F)cc1.
What is the InChIKey of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2,4-difluorophenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide?
The InChIKey is AZYLLNTXJXOUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F5N3O3.C20H21F2N3O4S/c24-17-8-9-19(18(25)12-17)31(22(34)30-10-2-1-3-11-30)14-15-4-6-16(7-5-15)20(32)13-29-21(33)23(26,27)28;21-16-5-6-18(17(22)11-16)25(20(27)24-7-9-30(28,29)10-8-24)13-14-1-3-15(4-2-14)19(26)12-23/h4-9,12H,1-3,10-11,13-14H2,(H,29,33);1-6,11H,7-10,12-13,23H2.
What are the key properties of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2,4-difluorophenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide?
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2,4-difluorophenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide has a molecular weight of 920.90 g/mol, XLogP of 6.40, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2,4-difluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2,4-difluorophenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 157283520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).