(4-chlorophenyl)methyl N-[4-[(1S)-1-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]carbamate

C22H21ClF2N4O3 — CID 171824711

IUPAC(4-chlorophenyl)methyl N-[4-[(1S)-1-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]carbamate
SMILESC[C@H](NC(=O)c1cc(C(F)F)nn1C)c1ccc(NC(=O)OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H21ClF2N4O3/c1-13(26-21(30)19-11-18(20(24)25)28-29(19)2)15-5-9-17(10-6-15)27-22(31)32-12-14-3-7-16(23)8-4-14/h3-11,13,20H,12H2,1-2H3,(H,26,30)(H,27,31)/t13-/m0/s1
InChIKeyOTWBVPKAZUIMCY-ZDUSSCGKSA-N
MW462.88 g/mol
LogP5.25
Rot. Bonds7

About (4-chlorophenyl)methyl N-[4-[(1S)-1-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]carbamate

(4-chlorophenyl)methyl N-[4-[(1S)-1-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]carbamate (PubChem CID 171824711) has the molecular formula C22H21ClF2N4O3 and a molecular weight of 462.88 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-[4-[(1S)-1-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]carbamate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-[4-[(1S)-1-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]carbamate
PubChem CID171824711
Molecular FormulaC22H21ClF2N4O3
Molecular Weight462.88 g/mol
Exact Mass462.13
IUPAC Name(4-chlorophenyl)methyl N-[4-[(1S)-1-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]carbamate
SMILESC[C@H](NC(=O)c1cc(C(F)F)nn1C)c1ccc(NC(=O)OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H21ClF2N4O3/c1-13(26-21(30)19-11-18(20(24)25)28-29(19)2)15-5-9-17(10-6-15)27-22(31)32-12-14-3-7-16(23)8-4-14/h3-11,13,20H,12H2,1-2H3,(H,26,30)(H,27,31)/t13-/m0/s1
InChIKeyOTWBVPKAZUIMCY-ZDUSSCGKSA-N
XLogP5.25
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.88
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl N-[4-[(1S)-1-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]carbamate?
The IUPAC name of (4-chlorophenyl)methyl N-[4-[(1S)-1-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]carbamate (CID 171824711) is (4-chlorophenyl)methyl N-[4-[(1S)-1-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]carbamate.
What is the SMILES notation for (4-chlorophenyl)methyl N-[4-[(1S)-1-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]carbamate?
The canonical SMILES for (4-chlorophenyl)methyl N-[4-[(1S)-1-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]carbamate is C[C@H](NC(=O)c1cc(C(F)F)nn1C)c1ccc(NC(=O)OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenyl)methyl N-[4-[(1S)-1-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]carbamate?
The InChIKey is OTWBVPKAZUIMCY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21ClF2N4O3/c1-13(26-21(30)19-11-18(20(24)25)28-29(19)2)15-5-9-17(10-6-15)27-22(31)32-12-14-3-7-16(23)8-4-14/h3-11,13,20H,12H2,1-2H3,(H,26,30)(H,27,31)/t13-/m0/s1.
What are the key properties of (4-chlorophenyl)methyl N-[4-[(1S)-1-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]carbamate?
(4-chlorophenyl)methyl N-[4-[(1S)-1-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]carbamate has a molecular weight of 462.88 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-[4-[(1S)-1-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]carbamate is sourced from PubChem (CID 171824711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).