(4-chlorophenyl)methyl N-[4-[(1S)-1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate

C22H22ClFN4O3 — CID 171824042

IUPAC(4-chlorophenyl)methyl N-[4-[(1S)-1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate
SMILESCc1nn(C)c(C(=O)N[C@@H](C)c2ccc(NC(=O)OCc3ccc(Cl)cc3)cc2)c1F
InChIInChI=1S/C22H22ClFN4O3/c1-13(25-21(29)20-19(24)14(2)27-28(20)3)16-6-10-18(11-7-16)26-22(30)31-12-15-4-8-17(23)9-5-15/h4-11,13H,12H2,1-3H3,(H,25,29)(H,26,30)/t13-/m0/s1
InChIKeyLRYONMOLLCSVSR-ZDUSSCGKSA-N
MW444.89 g/mol
LogP4.76
Rot. Bonds6

About (4-chlorophenyl)methyl N-[4-[(1S)-1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate

(4-chlorophenyl)methyl N-[4-[(1S)-1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate (PubChem CID 171824042) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-[4-[(1S)-1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-[4-[(1S)-1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate
PubChem CID171824042
Molecular FormulaC22H22ClFN4O3
Molecular Weight444.89 g/mol
Exact Mass444.14
IUPAC Name(4-chlorophenyl)methyl N-[4-[(1S)-1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate
SMILESCc1nn(C)c(C(=O)N[C@@H](C)c2ccc(NC(=O)OCc3ccc(Cl)cc3)cc2)c1F
InChIInChI=1S/C22H22ClFN4O3/c1-13(25-21(29)20-19(24)14(2)27-28(20)3)16-6-10-18(11-7-16)26-22(30)31-12-15-4-8-17(23)9-5-15/h4-11,13H,12H2,1-3H3,(H,25,29)(H,26,30)/t13-/m0/s1
InChIKeyLRYONMOLLCSVSR-ZDUSSCGKSA-N
XLogP4.76
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 54.76
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-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate?
The IUPAC name of (4-chlorophenyl)methyl N-[4-[(1S)-1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate (CID 171824042) is (4-chlorophenyl)methyl N-[4-[(1S)-1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate.
What is the SMILES notation for (4-chlorophenyl)methyl N-[4-[(1S)-1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate?
The canonical SMILES for (4-chlorophenyl)methyl N-[4-[(1S)-1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate is Cc1nn(C)c(C(=O)N[C@@H](C)c2ccc(NC(=O)OCc3ccc(Cl)cc3)cc2)c1F.
What is the InChIKey of (4-chlorophenyl)methyl N-[4-[(1S)-1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate?
The InChIKey is LRYONMOLLCSVSR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c1-13(25-21(29)20-19(24)14(2)27-28(20)3)16-6-10-18(11-7-16)26-22(30)31-12-15-4-8-17(23)9-5-15/h4-11,13H,12H2,1-3H3,(H,25,29)(H,26,30)/t13-/m0/s1.
What are the key properties of (4-chlorophenyl)methyl N-[4-[(1S)-1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate?
(4-chlorophenyl)methyl N-[4-[(1S)-1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate has a molecular weight of 444.89 g/mol, XLogP of 4.76, 6 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-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate is sourced from PubChem (CID 171824042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).