(3S)-1-benzyl-N-[[5-(2-fluorophenyl)-2H-triazol-4-yl]methyl]pyrrolidin-3-amine

C20H22FN5 — CID 144988299

IUPAC(3S)-1-benzyl-N-[[5-(2-fluorophenyl)-2H-triazol-4-yl]methyl]pyrrolidin-3-amine
SMILESFc1ccccc1-c1n[nH]nc1CN[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C20H22FN5/c21-18-9-5-4-8-17(18)20-19(23-25-24-20)12-22-16-10-11-26(14-16)13-15-6-2-1-3-7-15/h1-9,16,22H,10-14H2,(H,23,24,25)/t16-/m0/s1
InChIKeySSLSAHFTCQEFLJ-INIZCTEOSA-N
MW351.43 g/mol
LogP2.97
Rot. Bonds6

About (3S)-1-benzyl-N-[[5-(2-fluorophenyl)-2H-triazol-4-yl]methyl]pyrrolidin-3-amine

(3S)-1-benzyl-N-[[5-(2-fluorophenyl)-2H-triazol-4-yl]methyl]pyrrolidin-3-amine (PubChem CID 144988299) has the molecular formula C20H22FN5 and a molecular weight of 351.43 g/mol. Its IUPAC name is (3S)-1-benzyl-N-[[5-(2-fluorophenyl)-2H-triazol-4-yl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-benzyl-N-[[5-(2-fluorophenyl)-2H-triazol-4-yl]methyl]pyrrolidin-3-amine
PubChem CID144988299
Molecular FormulaC20H22FN5
Molecular Weight351.43 g/mol
Exact Mass351.19
IUPAC Name(3S)-1-benzyl-N-[[5-(2-fluorophenyl)-2H-triazol-4-yl]methyl]pyrrolidin-3-amine
SMILESFc1ccccc1-c1n[nH]nc1CN[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C20H22FN5/c21-18-9-5-4-8-17(18)20-19(23-25-24-20)12-22-16-10-11-26(14-16)13-15-6-2-1-3-7-15/h1-9,16,22H,10-14H2,(H,23,24,25)/t16-/m0/s1
InChIKeySSLSAHFTCQEFLJ-INIZCTEOSA-N
XLogP2.97
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-N-[[5-(2-fluorophenyl)-2H-triazol-4-yl]methyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-benzyl-N-[[5-(2-fluorophenyl)-2H-triazol-4-yl]methyl]pyrrolidin-3-amine (CID 144988299) is (3S)-1-benzyl-N-[[5-(2-fluorophenyl)-2H-triazol-4-yl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-benzyl-N-[[5-(2-fluorophenyl)-2H-triazol-4-yl]methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-benzyl-N-[[5-(2-fluorophenyl)-2H-triazol-4-yl]methyl]pyrrolidin-3-amine is Fc1ccccc1-c1n[nH]nc1CN[C@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of (3S)-1-benzyl-N-[[5-(2-fluorophenyl)-2H-triazol-4-yl]methyl]pyrrolidin-3-amine?
The InChIKey is SSLSAHFTCQEFLJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22FN5/c21-18-9-5-4-8-17(18)20-19(23-25-24-20)12-22-16-10-11-26(14-16)13-15-6-2-1-3-7-15/h1-9,16,22H,10-14H2,(H,23,24,25)/t16-/m0/s1.
What are the key properties of (3S)-1-benzyl-N-[[5-(2-fluorophenyl)-2H-triazol-4-yl]methyl]pyrrolidin-3-amine?
(3S)-1-benzyl-N-[[5-(2-fluorophenyl)-2H-triazol-4-yl]methyl]pyrrolidin-3-amine has a molecular weight of 351.43 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-N-[[5-(2-fluorophenyl)-2H-triazol-4-yl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 144988299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).