(2S,4S)-4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide

C28H27FN6O3 — CID 45377581

IUPAC(2S,4S)-4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@H](NCc2ccccc2)CN1C(=O)Cn1cncn1
InChIInChI=1S/C28H27FN6O3/c29-21-6-10-24(11-7-21)38-25-12-8-22(9-13-25)33-28(37)26-14-23(31-15-20-4-2-1-3-5-20)16-35(26)27(36)17-34-19-30-18-32-34/h1-13,18-19,23,26,31H,14-17H2,(H,33,37)/t23-,26-/m0/s1
InChIKeyGWDCXOULGCQYSN-OZXSUGGESA-N
MW514.56 g/mol
LogP3.61
Rot. Bonds9

About (2S,4S)-4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4S)-4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 45377581) has the molecular formula C28H27FN6O3 and a molecular weight of 514.56 g/mol. Its IUPAC name is (2S,4S)-4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID45377581
Molecular FormulaC28H27FN6O3
Molecular Weight514.56 g/mol
Exact Mass514.21
IUPAC Name(2S,4S)-4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@H](NCc2ccccc2)CN1C(=O)Cn1cncn1
InChIInChI=1S/C28H27FN6O3/c29-21-6-10-24(11-7-21)38-25-12-8-22(9-13-25)33-28(37)26-14-23(31-15-20-4-2-1-3-5-20)16-35(26)27(36)17-34-19-30-18-32-34/h1-13,18-19,23,26,31H,14-17H2,(H,33,37)/t23-,26-/m0/s1
InChIKeyGWDCXOULGCQYSN-OZXSUGGESA-N
XLogP3.61
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide (CID 45377581) is (2S,4S)-4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@H](NCc2ccccc2)CN1C(=O)Cn1cncn1.
What is the InChIKey of (2S,4S)-4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is GWDCXOULGCQYSN-OZXSUGGESA-N. The full InChI is InChI=1S/C28H27FN6O3/c29-21-6-10-24(11-7-21)38-25-12-8-22(9-13-25)33-28(37)26-14-23(31-15-20-4-2-1-3-5-20)16-35(26)27(36)17-34-19-30-18-32-34/h1-13,18-19,23,26,31H,14-17H2,(H,33,37)/t23-,26-/m0/s1.
What are the key properties of (2S,4S)-4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4S)-4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 514.56 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(benzylamino)-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45377581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).