N-[amino-[1-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]cyclopropyl]methylidene]-4-methylbenzenecarboximidamide

C22H29F3N4O — CID 131979011

IUPACN-[amino-[1-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]cyclopropyl]methylidene]-4-methylbenzenecarboximidamide
SMILES[H]/N=C(/N=C(\N)C1(C2CCN(C(=O)[C@H](C)C(F)(F)F)CC2C)CC1)c1ccc(C)cc1
InChIInChI=1S/C22H29F3N4O/c1-13-4-6-16(7-5-13)18(26)28-20(27)21(9-10-21)17-8-11-29(12-14(17)2)19(30)15(3)22(23,24)25/h4-7,14-15,17H,8-12H2,1-3H3,(H3,26,27,28)/t14?,15-,17?/m0/s1
InChIKeyFEWYFOZVALKXOH-CKDBGZEDSA-N
MW422.50 g/mol
LogP4.14
Rot. Bonds4

About N-[amino-[1-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]cyclopropyl]methylidene]-4-methylbenzenecarboximidamide

N-[amino-[1-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]cyclopropyl]methylidene]-4-methylbenzenecarboximidamide (PubChem CID 131979011) has the molecular formula C22H29F3N4O and a molecular weight of 422.50 g/mol. Its IUPAC name is N-[amino-[1-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]cyclopropyl]methylidene]-4-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN-[amino-[1-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]cyclopropyl]methylidene]-4-methylbenzenecarboximidamide
PubChem CID131979011
Molecular FormulaC22H29F3N4O
Molecular Weight422.50 g/mol
Exact Mass422.23
IUPAC NameN-[amino-[1-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]cyclopropyl]methylidene]-4-methylbenzenecarboximidamide
SMILES[H]/N=C(/N=C(\N)C1(C2CCN(C(=O)[C@H](C)C(F)(F)F)CC2C)CC1)c1ccc(C)cc1
InChIInChI=1S/C22H29F3N4O/c1-13-4-6-16(7-5-13)18(26)28-20(27)21(9-10-21)17-8-11-29(12-14(17)2)19(30)15(3)22(23,24)25/h4-7,14-15,17H,8-12H2,1-3H3,(H3,26,27,28)/t14?,15-,17?/m0/s1
InChIKeyFEWYFOZVALKXOH-CKDBGZEDSA-N
XLogP4.14
TPSA82.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 N-[amino-[1-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]cyclopropyl]methylidene]-4-methylbenzenecarboximidamide?
The IUPAC name of N-[amino-[1-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]cyclopropyl]methylidene]-4-methylbenzenecarboximidamide (CID 131979011) is N-[amino-[1-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]cyclopropyl]methylidene]-4-methylbenzenecarboximidamide.
What is the SMILES notation for N-[amino-[1-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]cyclopropyl]methylidene]-4-methylbenzenecarboximidamide?
The canonical SMILES for N-[amino-[1-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]cyclopropyl]methylidene]-4-methylbenzenecarboximidamide is [H]/N=C(/N=C(\N)C1(C2CCN(C(=O)[C@H](C)C(F)(F)F)CC2C)CC1)c1ccc(C)cc1.
What is the InChIKey of N-[amino-[1-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]cyclopropyl]methylidene]-4-methylbenzenecarboximidamide?
The InChIKey is FEWYFOZVALKXOH-CKDBGZEDSA-N. The full InChI is InChI=1S/C22H29F3N4O/c1-13-4-6-16(7-5-13)18(26)28-20(27)21(9-10-21)17-8-11-29(12-14(17)2)19(30)15(3)22(23,24)25/h4-7,14-15,17H,8-12H2,1-3H3,(H3,26,27,28)/t14?,15-,17?/m0/s1.
What are the key properties of N-[amino-[1-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]cyclopropyl]methylidene]-4-methylbenzenecarboximidamide?
N-[amino-[1-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]cyclopropyl]methylidene]-4-methylbenzenecarboximidamide has a molecular weight of 422.50 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[1-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]cyclopropyl]methylidene]-4-methylbenzenecarboximidamide is sourced from PubChem (CID 131979011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).