(2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide

C27H25FN4O4 — CID 56954024

IUPAC(2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
SMILESO=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C27H25FN4O4/c28-20-6-10-23(11-7-20)36-24-12-8-21(9-13-24)31-27(34)25(17-35-16-19-4-2-1-3-5-19)32-26(33)14-22-15-29-18-30-22/h1-13,15,18,25H,14,16-17H2,(H,29,30)(H,31,34)(H,32,33)/t25-/m0/s1
InChIKeyWHRWTQQPTZHXRY-VWLOTQADSA-N
MW488.52 g/mol
LogP4.22
Rot. Bonds11

About (2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide

(2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide (PubChem CID 56954024) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is (2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide.

Molecular Properties

Compound Name(2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
PubChem CID56954024
Molecular FormulaC27H25FN4O4
Molecular Weight488.52 g/mol
Exact Mass488.19
IUPAC Name(2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
SMILESO=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C27H25FN4O4/c28-20-6-10-23(11-7-20)36-24-12-8-21(9-13-24)31-27(34)25(17-35-16-19-4-2-1-3-5-19)32-26(33)14-22-15-29-18-30-22/h1-13,15,18,25H,14,16-17H2,(H,29,30)(H,31,34)(H,32,33)/t25-/m0/s1
InChIKeyWHRWTQQPTZHXRY-VWLOTQADSA-N
XLogP4.22
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide?
The IUPAC name of (2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide (CID 56954024) is (2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide.
What is the SMILES notation for (2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide?
The canonical SMILES for (2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide is O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of (2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide?
The InChIKey is WHRWTQQPTZHXRY-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25FN4O4/c28-20-6-10-23(11-7-20)36-24-12-8-21(9-13-24)31-27(34)25(17-35-16-19-4-2-1-3-5-19)32-26(33)14-22-15-29-18-30-22/h1-13,15,18,25H,14,16-17H2,(H,29,30)(H,31,34)(H,32,33)/t25-/m0/s1.
What are the key properties of (2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide?
(2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide has a molecular weight of 488.52 g/mol, XLogP of 4.22, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide is sourced from PubChem (CID 56954024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).