1-(3-acetylphenyl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea

C25H28FN3O3 — CID 10296811

IUPAC1-(3-acetylphenyl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea
SMILESCC(=O)c1cccc(NC(=O)NC2(C(=O)N3CCC[C@@H](Cc4ccc(F)cc4)C3)CC2)c1
InChIInChI=1S/C25H28FN3O3/c1-17(30)20-5-2-6-22(15-20)27-24(32)28-25(11-12-25)23(31)29-13-3-4-19(16-29)14-18-7-9-21(26)10-8-18/h2,5-10,15,19H,3-4,11-14,16H2,1H3,(H2,27,28,32)/t19-/m0/s1
InChIKeyBFERBPGEOKGVPR-IBGZPJMESA-N
MW437.52 g/mol
LogP4.16
Rot. Bonds6

About 1-(3-acetylphenyl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea

1-(3-acetylphenyl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea (PubChem CID 10296811) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea
PubChem CID10296811
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Name1-(3-acetylphenyl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea
SMILESCC(=O)c1cccc(NC(=O)NC2(C(=O)N3CCC[C@@H](Cc4ccc(F)cc4)C3)CC2)c1
InChIInChI=1S/C25H28FN3O3/c1-17(30)20-5-2-6-22(15-20)27-24(32)28-25(11-12-25)23(31)29-13-3-4-19(16-29)14-18-7-9-21(26)10-8-18/h2,5-10,15,19H,3-4,11-14,16H2,1H3,(H2,27,28,32)/t19-/m0/s1
InChIKeyBFERBPGEOKGVPR-IBGZPJMESA-N
XLogP4.16
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea?
The IUPAC name of 1-(3-acetylphenyl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea (CID 10296811) is 1-(3-acetylphenyl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea?
The canonical SMILES for 1-(3-acetylphenyl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea is CC(=O)c1cccc(NC(=O)NC2(C(=O)N3CCC[C@@H](Cc4ccc(F)cc4)C3)CC2)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea?
The InChIKey is BFERBPGEOKGVPR-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-17(30)20-5-2-6-22(15-20)27-24(32)28-25(11-12-25)23(31)29-13-3-4-19(16-29)14-18-7-9-21(26)10-8-18/h2,5-10,15,19H,3-4,11-14,16H2,1H3,(H2,27,28,32)/t19-/m0/s1.
What are the key properties of 1-(3-acetylphenyl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea?
1-(3-acetylphenyl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea has a molecular weight of 437.52 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea is sourced from PubChem (CID 10296811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).