4-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide

C23H27F3N4O — CID 144713157

IUPAC4-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
SMILESC[C@H]1CCCC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C2(C(F)(F)F)CC2)cc1
InChIInChI=1S/C23H27F3N4O/c1-14-4-2-3-5-17(14)30-18-10-13-28-21(31)19(18)20(27)29-16-8-6-15(7-9-16)22(11-12-22)23(24,25)26/h6-10,13-14,17H,2-5,11-12H2,1H3,(H2,27,29)(H2,28,30,31)/t14-,17-/m0/s1
InChIKeyURMHCLACDWKFBN-YOEHRIQHSA-N
MW432.49 g/mol
LogP5.00
Rot. Bonds5

About 4-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide

4-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 144713157) has the molecular formula C23H27F3N4O and a molecular weight of 432.49 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
PubChem CID144713157
Molecular FormulaC23H27F3N4O
Molecular Weight432.49 g/mol
Exact Mass432.21
IUPAC Name4-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
SMILESC[C@H]1CCCC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C2(C(F)(F)F)CC2)cc1
InChIInChI=1S/C23H27F3N4O/c1-14-4-2-3-5-17(14)30-18-10-13-28-21(31)19(18)20(27)29-16-8-6-15(7-9-16)22(11-12-22)23(24,25)26/h6-10,13-14,17H,2-5,11-12H2,1H3,(H2,27,29)(H2,28,30,31)/t14-,17-/m0/s1
InChIKeyURMHCLACDWKFBN-YOEHRIQHSA-N
XLogP5.00
TPSA83.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide (CID 144713157) is 4-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide is C[C@H]1CCCC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C2(C(F)(F)F)CC2)cc1.
What is the InChIKey of 4-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is URMHCLACDWKFBN-YOEHRIQHSA-N. The full InChI is InChI=1S/C23H27F3N4O/c1-14-4-2-3-5-17(14)30-18-10-13-28-21(31)19(18)20(27)29-16-8-6-15(7-9-16)22(11-12-22)23(24,25)26/h6-10,13-14,17H,2-5,11-12H2,1H3,(H2,27,29)(H2,28,30,31)/t14-,17-/m0/s1.
What are the key properties of 4-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide?
4-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 432.49 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 144713157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).