(2S)-N-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide

C21H21ClF3N5O — CID 90233725

IUPAC(2S)-N-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide
SMILESCc1nc(C(F)(F)F)cn1[C@@H](C)C(=O)Nc1cnn(-c2ccc(Cl)cc2)c1C1CCC1
InChIInChI=1S/C21H21ClF3N5O/c1-12(29-11-18(21(23,24)25)27-13(29)2)20(31)28-17-10-26-30(19(17)14-4-3-5-14)16-8-6-15(22)7-9-16/h6-12,14H,3-5H2,1-2H3,(H,28,31)/t12-/m0/s1
InChIKeyNNUNICAIXQVMHC-LBPRGKRZSA-N
MW451.88 g/mol
LogP5.52
Rot. Bonds5

About (2S)-N-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide

(2S)-N-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide (PubChem CID 90233725) has the molecular formula C21H21ClF3N5O and a molecular weight of 451.88 g/mol. Its IUPAC name is (2S)-N-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide
PubChem CID90233725
Molecular FormulaC21H21ClF3N5O
Molecular Weight451.88 g/mol
Exact Mass451.14
IUPAC Name(2S)-N-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide
SMILESCc1nc(C(F)(F)F)cn1[C@@H](C)C(=O)Nc1cnn(-c2ccc(Cl)cc2)c1C1CCC1
InChIInChI=1S/C21H21ClF3N5O/c1-12(29-11-18(21(23,24)25)27-13(29)2)20(31)28-17-10-26-30(19(17)14-4-3-5-14)16-8-6-15(22)7-9-16/h6-12,14H,3-5H2,1-2H3,(H,28,31)/t12-/m0/s1
InChIKeyNNUNICAIXQVMHC-LBPRGKRZSA-N
XLogP5.52
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide?
The IUPAC name of (2S)-N-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide (CID 90233725) is (2S)-N-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide?
The canonical SMILES for (2S)-N-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide is Cc1nc(C(F)(F)F)cn1[C@@H](C)C(=O)Nc1cnn(-c2ccc(Cl)cc2)c1C1CCC1.
What is the InChIKey of (2S)-N-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide?
The InChIKey is NNUNICAIXQVMHC-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21ClF3N5O/c1-12(29-11-18(21(23,24)25)27-13(29)2)20(31)28-17-10-26-30(19(17)14-4-3-5-14)16-8-6-15(22)7-9-16/h6-12,14H,3-5H2,1-2H3,(H,28,31)/t12-/m0/s1.
What are the key properties of (2S)-N-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide?
(2S)-N-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide has a molecular weight of 451.88 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(4-chlorophenyl)-5-cyclobutylpyrazol-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanamide is sourced from PubChem (CID 90233725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).