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

C18H22F3N3O2 — CID 120511636

IUPAC(2S)-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]hexanoic acid
SMILESCCCC[C@H](NCc1cnn(Cc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C18H22F3N3O2/c1-2-3-4-16(17(25)26)22-9-14-10-23-24(12-14)11-13-5-7-15(8-6-13)18(19,20)21/h5-8,10,12,16,22H,2-4,9,11H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeySWZPKKBDMSEMJF-INIZCTEOSA-N
MW369.39 g/mol
LogP3.68
Rot. Bonds9

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

(2S)-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]hexanoic acid (PubChem CID 120511636) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is (2S)-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]hexanoic acid
PubChem CID120511636
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC Name(2S)-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]hexanoic acid
SMILESCCCC[C@H](NCc1cnn(Cc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C18H22F3N3O2/c1-2-3-4-16(17(25)26)22-9-14-10-23-24(12-14)11-13-5-7-15(8-6-13)18(19,20)21/h5-8,10,12,16,22H,2-4,9,11H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeySWZPKKBDMSEMJF-INIZCTEOSA-N
XLogP3.68
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]hexanoic acid?
The IUPAC name of (2S)-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]hexanoic acid (CID 120511636) is (2S)-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]hexanoic acid is CCCC[C@H](NCc1cnn(Cc2ccc(C(F)(F)F)cc2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]hexanoic acid?
The InChIKey is SWZPKKBDMSEMJF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c1-2-3-4-16(17(25)26)22-9-14-10-23-24(12-14)11-13-5-7-15(8-6-13)18(19,20)21/h5-8,10,12,16,22H,2-4,9,11H2,1H3,(H,25,26)/t16-/m0/s1.
What are the key properties of (2S)-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]hexanoic acid?
(2S)-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]hexanoic acid has a molecular weight of 369.39 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]hexanoic acid is sourced from PubChem (CID 120511636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).