(2S)-4-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]pentanoic acid

C18H22F3N3O2 — CID 120510862

IUPAC(2S)-4-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]pentanoic acid
SMILESCC(C)C[C@H](NCc1cnn(Cc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C18H22F3N3O2/c1-12(2)7-16(17(25)26)22-8-14-9-23-24(11-14)10-13-3-5-15(6-4-13)18(19,20)21/h3-6,9,11-12,16,22H,7-8,10H2,1-2H3,(H,25,26)/t16-/m0/s1
InChIKeyOARSGJQPNZICGW-INIZCTEOSA-N
MW369.39 g/mol
LogP3.54
Rot. Bonds8

About (2S)-4-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]pentanoic acid

(2S)-4-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]pentanoic acid (PubChem CID 120510862) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]pentanoic acid
PubChem CID120510862
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC Name(2S)-4-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]pentanoic acid
SMILESCC(C)C[C@H](NCc1cnn(Cc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C18H22F3N3O2/c1-12(2)7-16(17(25)26)22-8-14-9-23-24(11-14)10-13-3-5-15(6-4-13)18(19,20)21/h3-6,9,11-12,16,22H,7-8,10H2,1-2H3,(H,25,26)/t16-/m0/s1
InChIKeyOARSGJQPNZICGW-INIZCTEOSA-N
XLogP3.54
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]pentanoic acid (CID 120510862) is (2S)-4-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]pentanoic acid is CC(C)C[C@H](NCc1cnn(Cc2ccc(C(F)(F)F)cc2)c1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]pentanoic acid?
The InChIKey is OARSGJQPNZICGW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c1-12(2)7-16(17(25)26)22-8-14-9-23-24(11-14)10-13-3-5-15(6-4-13)18(19,20)21/h3-6,9,11-12,16,22H,7-8,10H2,1-2H3,(H,25,26)/t16-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]pentanoic acid?
(2S)-4-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]pentanoic acid has a molecular weight of 369.39 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]pentanoic acid is sourced from PubChem (CID 120510862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).