N-methanimidoyl-N,3-dimethyl-1-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide

C30H36F3N5O — CID 155749474

IUPACN-methanimidoyl-N,3-dimethyl-1-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide
SMILES[H]/N=C(\N(C)/C=N/[H])C1(c2cccc(N3Cc4c(cc(CN5CCC[C@H](C)C5)cc4C(F)(F)F)C3=O)c2)CC(C)C1
InChIInChI=1S/C30H36F3N5O/c1-19-6-5-9-37(15-19)16-21-10-24-25(26(11-21)30(31,32)33)17-38(27(24)39)23-8-4-7-22(12-23)29(13-20(2)14-29)28(35)36(3)18-34/h4,7-8,10-12,18-20,34-35H,5-6,9,13-17H2,1-3H3/b34-18+,35-28-/t19-,20?,29?/m0/s1
InChIKeyOVYPMWKCOLQRSO-YOZDAGLOSA-N
MW539.65 g/mol
LogP6.28
Rot. Bonds6

About N-methanimidoyl-N,3-dimethyl-1-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide

N-methanimidoyl-N,3-dimethyl-1-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide (PubChem CID 155749474) has the molecular formula C30H36F3N5O and a molecular weight of 539.65 g/mol. Its IUPAC name is N-methanimidoyl-N,3-dimethyl-1-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide.

Molecular Properties

Compound NameN-methanimidoyl-N,3-dimethyl-1-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide
PubChem CID155749474
Molecular FormulaC30H36F3N5O
Molecular Weight539.65 g/mol
Exact Mass539.29
IUPAC NameN-methanimidoyl-N,3-dimethyl-1-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide
SMILES[H]/N=C(\N(C)/C=N/[H])C1(c2cccc(N3Cc4c(cc(CN5CCC[C@H](C)C5)cc4C(F)(F)F)C3=O)c2)CC(C)C1
InChIInChI=1S/C30H36F3N5O/c1-19-6-5-9-37(15-19)16-21-10-24-25(26(11-21)30(31,32)33)17-38(27(24)39)23-8-4-7-22(12-23)29(13-20(2)14-29)28(35)36(3)18-34/h4,7-8,10-12,18-20,34-35H,5-6,9,13-17H2,1-3H3/b34-18+,35-28-/t19-,20?,29?/m0/s1
InChIKeyOVYPMWKCOLQRSO-YOZDAGLOSA-N
XLogP6.28
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methanimidoyl-N,3-dimethyl-1-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide?
The IUPAC name of N-methanimidoyl-N,3-dimethyl-1-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide (CID 155749474) is N-methanimidoyl-N,3-dimethyl-1-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide.
What is the SMILES notation for N-methanimidoyl-N,3-dimethyl-1-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide?
The canonical SMILES for N-methanimidoyl-N,3-dimethyl-1-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide is [H]/N=C(\N(C)/C=N/[H])C1(c2cccc(N3Cc4c(cc(CN5CCC[C@H](C)C5)cc4C(F)(F)F)C3=O)c2)CC(C)C1.
What is the InChIKey of N-methanimidoyl-N,3-dimethyl-1-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide?
The InChIKey is OVYPMWKCOLQRSO-YOZDAGLOSA-N. The full InChI is InChI=1S/C30H36F3N5O/c1-19-6-5-9-37(15-19)16-21-10-24-25(26(11-21)30(31,32)33)17-38(27(24)39)23-8-4-7-22(12-23)29(13-20(2)14-29)28(35)36(3)18-34/h4,7-8,10-12,18-20,34-35H,5-6,9,13-17H2,1-3H3/b34-18+,35-28-/t19-,20?,29?/m0/s1.
What are the key properties of N-methanimidoyl-N,3-dimethyl-1-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide?
N-methanimidoyl-N,3-dimethyl-1-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide has a molecular weight of 539.65 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methanimidoyl-N,3-dimethyl-1-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide is sourced from PubChem (CID 155749474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).