1-[3-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-3-methoxy-N-methylcyclobutane-1-carboximidamide

C30H34F5N5O2 — CID 155749457

IUPAC1-[3-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-3-methoxy-N-methylcyclobutane-1-carboximidamide
SMILES[H]/N=C(\N(C)/C=N/[H])C1(c2cccc(N3Cc4c(cc(CN5CCC(F)(F)[C@H](C)C5)cc4C(F)(F)F)C3=O)c2)CC(OC)C1
InChIInChI=1S/C30H34F5N5O2/c1-18-14-39(8-7-29(18,31)32)15-19-9-23-24(25(10-19)30(33,34)35)16-40(26(23)41)21-6-4-5-20(11-21)28(12-22(13-28)42-3)27(37)38(2)17-36/h4-6,9-11,17-18,22,36-37H,7-8,12-16H2,1-3H3/b36-17+,37-27-/t18-,22?,28?/m1/s1
InChIKeyLBVZANKODQXJCO-MTOVZDQMSA-N
MW591.63 g/mol
LogP5.91
Rot. Bonds7

About 1-[3-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-3-methoxy-N-methylcyclobutane-1-carboximidamide

1-[3-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-3-methoxy-N-methylcyclobutane-1-carboximidamide (PubChem CID 155749457) has the molecular formula C30H34F5N5O2 and a molecular weight of 591.63 g/mol. Its IUPAC name is 1-[3-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-3-methoxy-N-methylcyclobutane-1-carboximidamide.

Molecular Properties

Compound Name1-[3-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-3-methoxy-N-methylcyclobutane-1-carboximidamide
PubChem CID155749457
Molecular FormulaC30H34F5N5O2
Molecular Weight591.63 g/mol
Exact Mass591.26
IUPAC Name1-[3-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-3-methoxy-N-methylcyclobutane-1-carboximidamide
SMILES[H]/N=C(\N(C)/C=N/[H])C1(c2cccc(N3Cc4c(cc(CN5CCC(F)(F)[C@H](C)C5)cc4C(F)(F)F)C3=O)c2)CC(OC)C1
InChIInChI=1S/C30H34F5N5O2/c1-18-14-39(8-7-29(18,31)32)15-19-9-23-24(25(10-19)30(33,34)35)16-40(26(23)41)21-6-4-5-20(11-21)28(12-22(13-28)42-3)27(37)38(2)17-36/h4-6,9-11,17-18,22,36-37H,7-8,12-16H2,1-3H3/b36-17+,37-27-/t18-,22?,28?/m1/s1
InChIKeyLBVZANKODQXJCO-MTOVZDQMSA-N
XLogP5.91
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.63
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-[3-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-3-methoxy-N-methylcyclobutane-1-carboximidamide?
The IUPAC name of 1-[3-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-3-methoxy-N-methylcyclobutane-1-carboximidamide (CID 155749457) is 1-[3-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-3-methoxy-N-methylcyclobutane-1-carboximidamide.
What is the SMILES notation for 1-[3-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-3-methoxy-N-methylcyclobutane-1-carboximidamide?
The canonical SMILES for 1-[3-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-3-methoxy-N-methylcyclobutane-1-carboximidamide is [H]/N=C(\N(C)/C=N/[H])C1(c2cccc(N3Cc4c(cc(CN5CCC(F)(F)[C@H](C)C5)cc4C(F)(F)F)C3=O)c2)CC(OC)C1.
What is the InChIKey of 1-[3-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-3-methoxy-N-methylcyclobutane-1-carboximidamide?
The InChIKey is LBVZANKODQXJCO-MTOVZDQMSA-N. The full InChI is InChI=1S/C30H34F5N5O2/c1-18-14-39(8-7-29(18,31)32)15-19-9-23-24(25(10-19)30(33,34)35)16-40(26(23)41)21-6-4-5-20(11-21)28(12-22(13-28)42-3)27(37)38(2)17-36/h4-6,9-11,17-18,22,36-37H,7-8,12-16H2,1-3H3/b36-17+,37-27-/t18-,22?,28?/m1/s1.
What are the key properties of 1-[3-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-3-methoxy-N-methylcyclobutane-1-carboximidamide?
1-[3-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-3-methoxy-N-methylcyclobutane-1-carboximidamide has a molecular weight of 591.63 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-3-methoxy-N-methylcyclobutane-1-carboximidamide is sourced from PubChem (CID 155749457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).