[1-[[3-[[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]carbamoyl]-4-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid

C30H26F5N5O3 — CID 146456493

IUPAC[1-[[3-[[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]carbamoyl]-4-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid
SMILESCc1cc(C(NC(=O)c2cc(Cn3ccn(C)c3=NC(=O)O)cc(-c3cccnc3C(F)(F)F)c2F)C2CC2)ccc1F
InChIInChI=1S/C30H26F5N5O3/c1-16-12-19(7-8-23(16)31)25(18-5-6-18)37-27(41)22-14-17(15-40-11-10-39(2)28(40)38-29(42)43)13-21(24(22)32)20-4-3-9-36-26(20)30(33,34)35/h3-4,7-14,18,25H,5-6,15H2,1-2H3,(H,37,41)(H,42,43)
InChIKeyAJVZMXFPDKHAIS-UHFFFAOYSA-N
MW599.56 g/mol
LogP6.00
Rot. Bonds7

About [1-[[3-[[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]carbamoyl]-4-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid

[1-[[3-[[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]carbamoyl]-4-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid (PubChem CID 146456493) has the molecular formula C30H26F5N5O3 and a molecular weight of 599.56 g/mol. Its IUPAC name is [1-[[3-[[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]carbamoyl]-4-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid.

Molecular Properties

Compound Name[1-[[3-[[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]carbamoyl]-4-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid
PubChem CID146456493
Molecular FormulaC30H26F5N5O3
Molecular Weight599.56 g/mol
Exact Mass599.20
IUPAC Name[1-[[3-[[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]carbamoyl]-4-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid
SMILESCc1cc(C(NC(=O)c2cc(Cn3ccn(C)c3=NC(=O)O)cc(-c3cccnc3C(F)(F)F)c2F)C2CC2)ccc1F
InChIInChI=1S/C30H26F5N5O3/c1-16-12-19(7-8-23(16)31)25(18-5-6-18)37-27(41)22-14-17(15-40-11-10-39(2)28(40)38-29(42)43)13-21(24(22)32)20-4-3-9-36-26(20)30(33,34)35/h3-4,7-14,18,25H,5-6,15H2,1-2H3,(H,37,41)(H,42,43)
InChIKeyAJVZMXFPDKHAIS-UHFFFAOYSA-N
XLogP6.00
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.56
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[[3-[[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]carbamoyl]-4-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid?
The IUPAC name of [1-[[3-[[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]carbamoyl]-4-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid (CID 146456493) is [1-[[3-[[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]carbamoyl]-4-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid.
What is the SMILES notation for [1-[[3-[[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]carbamoyl]-4-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid?
The canonical SMILES for [1-[[3-[[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]carbamoyl]-4-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid is Cc1cc(C(NC(=O)c2cc(Cn3ccn(C)c3=NC(=O)O)cc(-c3cccnc3C(F)(F)F)c2F)C2CC2)ccc1F.
What is the InChIKey of [1-[[3-[[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]carbamoyl]-4-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid?
The InChIKey is AJVZMXFPDKHAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F5N5O3/c1-16-12-19(7-8-23(16)31)25(18-5-6-18)37-27(41)22-14-17(15-40-11-10-39(2)28(40)38-29(42)43)13-21(24(22)32)20-4-3-9-36-26(20)30(33,34)35/h3-4,7-14,18,25H,5-6,15H2,1-2H3,(H,37,41)(H,42,43).
What are the key properties of [1-[[3-[[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]carbamoyl]-4-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid?
[1-[[3-[[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]carbamoyl]-4-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid has a molecular weight of 599.56 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-[[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]carbamoyl]-4-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid is sourced from PubChem (CID 146456493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).