N-[4-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide

C23H26F3N3O3 — CID 97335706

IUPACN-[4-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
SMILESCC(C)[C@H](O)C1(CNC(=O)Nc2ccc(NC(=O)c3ccccc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H26F3N3O3/c1-14(2)19(30)22(10-11-22)13-27-21(32)29-18-9-8-16(12-17(18)23(24,25)26)28-20(31)15-6-4-3-5-7-15/h3-9,12,14,19,30H,10-11,13H2,1-2H3,(H,28,31)(H2,27,29,32)/t19-/m0/s1
InChIKeyNSKVMOQINCEJIJ-IBGZPJMESA-N
MW449.47 g/mol
LogP4.88
Rot. Bonds7

About N-[4-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide

N-[4-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 97335706) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is N-[4-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID97335706
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC NameN-[4-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
SMILESCC(C)[C@H](O)C1(CNC(=O)Nc2ccc(NC(=O)c3ccccc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H26F3N3O3/c1-14(2)19(30)22(10-11-22)13-27-21(32)29-18-9-8-16(12-17(18)23(24,25)26)28-20(31)15-6-4-3-5-7-15/h3-9,12,14,19,30H,10-11,13H2,1-2H3,(H,28,31)(H2,27,29,32)/t19-/m0/s1
InChIKeyNSKVMOQINCEJIJ-IBGZPJMESA-N
XLogP4.88
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

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N-[4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
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CID 801878
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Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide (CID 97335706) is N-[4-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide is CC(C)[C@H](O)C1(CNC(=O)Nc2ccc(NC(=O)c3ccccc3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is NSKVMOQINCEJIJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26F3N3O3/c1-14(2)19(30)22(10-11-22)13-27-21(32)29-18-9-8-16(12-17(18)23(24,25)26)28-20(31)15-6-4-3-5-7-15/h3-9,12,14,19,30H,10-11,13H2,1-2H3,(H,28,31)(H2,27,29,32)/t19-/m0/s1.
What are the key properties of N-[4-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide?
N-[4-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 449.47 g/mol, XLogP of 4.88, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 97335706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).