(4-methylphenyl)methyl N-[4-[(1S)-1-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]ethyl]phenyl]carbamate;molecular hydrogen

C24H27F2N3O3 — CID 171824634

IUPAC(4-methylphenyl)methyl N-[4-[(1S)-1-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]ethyl]phenyl]carbamate;molecular hydrogen
SMILESCc1ccc(COC(=O)Nc2ccc([C@H](C)NC(=O)c3ccc(C(F)F)nc3)cc2)cc1.[H][H].[H][H]
InChIInChI=1S/C24H23F2N3O3.2H2/c1-15-3-5-17(6-4-15)14-32-24(31)29-20-10-7-18(8-11-20)16(2)28-23(30)19-9-12-21(22(25)26)27-13-19;;/h3-13,16,22H,14H2,1-2H3,(H,28,30)(H,29,31);2*1H/t16-;;/m0../s1
InChIKeyFOOOIOODQAXIAE-SQKCAUCHSA-N
MW443.49 g/mol
LogP6.06
Rot. Bonds7

About (4-methylphenyl)methyl N-[4-[(1S)-1-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]ethyl]phenyl]carbamate;molecular hydrogen

(4-methylphenyl)methyl N-[4-[(1S)-1-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]ethyl]phenyl]carbamate;molecular hydrogen (PubChem CID 171824634) has the molecular formula C24H27F2N3O3 and a molecular weight of 443.49 g/mol. Its IUPAC name is (4-methylphenyl)methyl N-[4-[(1S)-1-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]ethyl]phenyl]carbamate;molecular hydrogen.

Molecular Properties

Compound Name(4-methylphenyl)methyl N-[4-[(1S)-1-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]ethyl]phenyl]carbamate;molecular hydrogen
PubChem CID171824634
Molecular FormulaC24H27F2N3O3
Molecular Weight443.49 g/mol
Exact Mass443.20
IUPAC Name(4-methylphenyl)methyl N-[4-[(1S)-1-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]ethyl]phenyl]carbamate;molecular hydrogen
SMILESCc1ccc(COC(=O)Nc2ccc([C@H](C)NC(=O)c3ccc(C(F)F)nc3)cc2)cc1.[H][H].[H][H]
InChIInChI=1S/C24H23F2N3O3.2H2/c1-15-3-5-17(6-4-15)14-32-24(31)29-20-10-7-18(8-11-20)16(2)28-23(30)19-9-12-21(22(25)26)27-13-19;;/h3-13,16,22H,14H2,1-2H3,(H,28,30)(H,29,31);2*1H/t16-;;/m0../s1
InChIKeyFOOOIOODQAXIAE-SQKCAUCHSA-N
XLogP6.06
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.49
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4-methylphenyl)methyl N-[4-[(1S)-1-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]ethyl]phenyl]carbamate;molecular hydrogen with MolForge

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Related Compounds

(4-chlorophenyl)methyl N-[4-[1-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]carbamate
CID 171824562
(4-chlorophenyl)methyl N-[4-[(1S)-1-[(5-methyl-1,3-oxazole-2-carbonyl)amino]ethyl]phenyl]carbamate
CID 171824006
1,3-oxazol-5-ylmethyl N-[4-[1-[(4-fluorobenzoyl)amino]ethyl]phenyl]carbamate
CID 171824320
ethyl N-[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]carbamate
CID 9033040
6-(4-fluorophenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 93070978
(4-methylphenyl)methyl N-[4-(2-amino-2-oxoethyl)phenyl]carbamate
CID 171824814
pyridin-4-ylmethyl N-(4-methylphenyl)carbamate
CID 21000
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-methylbenzamide
CID 51857347
ethyl N-[4-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]phenyl]carbamate
CID 9155973
tert-butyl N-methyl-N-[1-[4-[(4-methylphenyl)methoxycarbonylamino]phenyl]ethyl]carbamate
CID 171824486
6-fluoro-N-[[4-[1-[(6-fluoropyridine-3-carbonyl)amino]ethyl]phenyl]methyl]pyridine-3-carboxamide
CID 154837884
N-[1-(4-fluorophenyl)ethyl]-4-(methoxymethyl)benzamide
CID 17435884

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl N-[4-[(1S)-1-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]ethyl]phenyl]carbamate;molecular hydrogen?
The IUPAC name of (4-methylphenyl)methyl N-[4-[(1S)-1-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]ethyl]phenyl]carbamate;molecular hydrogen (CID 171824634) is (4-methylphenyl)methyl N-[4-[(1S)-1-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]ethyl]phenyl]carbamate;molecular hydrogen.
What is the SMILES notation for (4-methylphenyl)methyl N-[4-[(1S)-1-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]ethyl]phenyl]carbamate;molecular hydrogen?
The canonical SMILES for (4-methylphenyl)methyl N-[4-[(1S)-1-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]ethyl]phenyl]carbamate;molecular hydrogen is Cc1ccc(COC(=O)Nc2ccc([C@H](C)NC(=O)c3ccc(C(F)F)nc3)cc2)cc1.[H][H].[H][H].
What is the InChIKey of (4-methylphenyl)methyl N-[4-[(1S)-1-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]ethyl]phenyl]carbamate;molecular hydrogen?
The InChIKey is FOOOIOODQAXIAE-SQKCAUCHSA-N. The full InChI is InChI=1S/C24H23F2N3O3.2H2/c1-15-3-5-17(6-4-15)14-32-24(31)29-20-10-7-18(8-11-20)16(2)28-23(30)19-9-12-21(22(25)26)27-13-19;;/h3-13,16,22H,14H2,1-2H3,(H,28,30)(H,29,31);2*1H/t16-;;/m0../s1.
What are the key properties of (4-methylphenyl)methyl N-[4-[(1S)-1-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]ethyl]phenyl]carbamate;molecular hydrogen?
(4-methylphenyl)methyl N-[4-[(1S)-1-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]ethyl]phenyl]carbamate;molecular hydrogen has a molecular weight of 443.49 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl N-[4-[(1S)-1-[[6-(difluoromethyl)pyridine-3-carbonyl]amino]ethyl]phenyl]carbamate;molecular hydrogen is sourced from PubChem (CID 171824634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).